(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid

C91H98N8O9S — CID 162118258

IUPAC(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cc(OCc2ccccc2)cc2c1C=C(C(=O)O)C2.CC(C)c1cccc2cc(C(=O)O)n(Cc3nccs3)c12.CC(C)c1cn(C)c2ccc(C(=O)N3CCCC3)cc12.CC(C)c1cn(C)c2ccc(C(=O)Nc3cccnc3)cc12.Cc1cc2c(c(C(C)C)c1)C(Cc1ccccn1)C(C(=O)O)=C2
InChIInChI=1S/C20H21NO2.C20H20O3.C18H19N3O.C17H22N2O.C16H16N2O2S/c1-12(2)16-9-13(3)8-14-10-18(20(22)23)17(19(14)16)11-15-6-4-5-7-21-15;1-13(2)18-11-17(23-12-14-6-4-3-5-7-14)9-15-8-16(20(21)22)10-19(15)18;1-12(2)16-11-21(3)17-7-6-13(9-15(16)17)18(22)20-14-5-4-8-19-10-14;1-12(2)15-11-18(3)16-7-6-13(10-14(15)16)17(20)19-8-4-5-9-19;1-10(2)12-5-3-4-11-8-13(16(19)20)18(15(11)12)9-14-17-6-7-21-14/h4-10,12,17H,11H2,1-3H3,(H,22,23);3-7,9-11,13H,8,12H2,1-2H3,(H,21,22);4-12H,1-3H3,(H,20,22);6-7,10-12H,4-5,8-9H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyZHBFIPQGWXMEMC-UHFFFAOYSA-N
MW1479.90 g/mol
LogP20.19
Rot. Bonds18

About (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid

(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid (PubChem CID 162118258) has the molecular formula C91H98N8O9S and a molecular weight of 1479.90 g/mol. Its IUPAC name is (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid
PubChem CID162118258
Molecular FormulaC91H98N8O9S
Molecular Weight1479.90 g/mol
Exact Mass1478.72
IUPAC Name(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cc(OCc2ccccc2)cc2c1C=C(C(=O)O)C2.CC(C)c1cccc2cc(C(=O)O)n(Cc3nccs3)c12.CC(C)c1cn(C)c2ccc(C(=O)N3CCCC3)cc12.CC(C)c1cn(C)c2ccc(C(=O)Nc3cccnc3)cc12.Cc1cc2c(c(C(C)C)c1)C(Cc1ccccn1)C(C(=O)O)=C2
InChIInChI=1S/C20H21NO2.C20H20O3.C18H19N3O.C17H22N2O.C16H16N2O2S/c1-12(2)16-9-13(3)8-14-10-18(20(22)23)17(19(14)16)11-15-6-4-5-7-21-15;1-13(2)18-11-17(23-12-14-6-4-3-5-7-14)9-15-8-16(20(21)22)10-19(15)18;1-12(2)16-11-21(3)17-7-6-13(9-15(16)17)18(22)20-14-5-4-8-19-10-14;1-12(2)15-11-18(3)16-7-6-13(10-14(15)16)17(20)19-8-4-5-9-19;1-10(2)12-5-3-4-11-8-13(16(19)20)18(15(11)12)9-14-17-6-7-21-14/h4-10,12,17H,11H2,1-3H3,(H,22,23);3-7,9-11,13H,8,12H2,1-2H3,(H,21,22);4-12H,1-3H3,(H,20,22);6-7,10-12H,4-5,8-9H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyZHBFIPQGWXMEMC-UHFFFAOYSA-N
XLogP20.19
TPSA224.00 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.90
LogP ≤ 520.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid with MolForge

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Related Compounds

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 164611120
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 164615591
5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146315759
3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid
CID 68936472
6-carbamimidoyl-4-[5-[(5-carbamimidoyl-2-carboxy-1H-indol-3-yl)methyl]-7-phenoxynaphthalen-1-yl]-1-[[3-(1,3-thiazol-2-yloxy)naphthalen-1-yl]methyl]indole-2-carboxylic acid
CID 153557800
2-[4-[[5-[[3-(Aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158125111
1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene
CID 158596178
4-[[1-[[2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid;methyl 4-[[1-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
CID 158756449
carbon dioxide;2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(3H-pyrrol-4-yl)pyrrol-1-yl]-1-morpholin-4-ylethanone;1,3-diethyl-5-[2-(3-methylphenyl)-5-pyridin-3-yl-1H-pyrrol-3-yl]benzimidazol-2-one;4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid;methyl 5-methyl-2,4-dipyridin-4-ylcyclopenta-1,4-diene-1-carboxylate
CID 159613221
5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate
CID 159690171
(2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid
CID 159779569
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3H-indene-1-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(3H-inden-1-yl)methanone;N-[2-(2-hydroxyethoxy)ethyl]-2-(1H-indole-3-carbonyl)-N-methyl-1,3-thiazole-4-carboxamide;2-(3H-indene-1-carbonyl)-N,N-dimethyl-1,3-thiazole-4-carboxamide;bis(4-[2-(3H-indene-1-carbonyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylic acid);4-[4-[2-(3H-indene-1-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]butanoic acid;3H-inden-1-yl-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]methanone;2-[2-[2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl]oxyethoxy]ethyl-trimethylazanium;(5-methoxy-3H-inden-1-yl)-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-methoxy-3H-indene-1-carbonyl)-1,3-thiazole-4-carboxylate;propan-2-yl 2-(3H-indene-1-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 160618098

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid (CID 162118258) is (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid is CC(C)c1cc(OCc2ccccc2)cc2c1C=C(C(=O)O)C2.CC(C)c1cccc2cc(C(=O)O)n(Cc3nccs3)c12.CC(C)c1cn(C)c2ccc(C(=O)N3CCCC3)cc12.CC(C)c1cn(C)c2ccc(C(=O)Nc3cccnc3)cc12.Cc1cc2c(c(C(C)C)c1)C(Cc1ccccn1)C(C(=O)O)=C2.
What is the InChIKey of (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid?
The InChIKey is ZHBFIPQGWXMEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2.C20H20O3.C18H19N3O.C17H22N2O.C16H16N2O2S/c1-12(2)16-9-13(3)8-14-10-18(20(22)23)17(19(14)16)11-15-6-4-5-7-21-15;1-13(2)18-11-17(23-12-14-6-4-3-5-7-14)9-15-8-16(20(21)22)10-19(15)18;1-12(2)16-11-21(3)17-7-6-13(9-15(16)17)18(22)20-14-5-4-8-19-10-14;1-12(2)15-11-18(3)16-7-6-13(10-14(15)16)17(20)19-8-4-5-9-19;1-10(2)12-5-3-4-11-8-13(16(19)20)18(15(11)12)9-14-17-6-7-21-14/h4-10,12,17H,11H2,1-3H3,(H,22,23);3-7,9-11,13H,8,12H2,1-2H3,(H,21,22);4-12H,1-3H3,(H,20,22);6-7,10-12H,4-5,8-9H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid?
(1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid has a molecular weight of 1479.90 g/mol, XLogP of 20.19, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propan-2-ylindol-5-yl)-pyrrolidin-1-ylmethanone;1-methyl-3-propan-2-yl-N-pyridin-3-ylindole-5-carboxamide;5-methyl-7-propan-2-yl-1-(pyridin-2-ylmethyl)-1H-indene-2-carboxylic acid;6-phenylmethoxy-4-propan-2-yl-1H-indene-2-carboxylic acid;7-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 162118258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).