1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid

C92H111N9O13 — CID 159080425

IUPAC1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cc(OCC2CCN(C)C2)cc2c1cc(C(=O)O)n2C.CC(C)c1ccc(OCc2ccccc2)c2c1cc(C(=O)O)n2C.CC(C)c1cccc2cc(C(=O)O)n(CC3CCCO3)c12.CC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2CC1CCN(C)C1
InChIInChI=1S/C20H21NO3.C19H26N2O3.C19H26N2O2.C17H17N3O2.C17H21NO3/c1-13(2)15-9-10-18(24-12-14-7-5-4-6-8-14)19-16(15)11-17(20(22)23)21(19)3;1-12(2)15-7-14(24-11-13-5-6-20(3)10-13)8-17-16(15)9-18(19(22)23)21(17)4;1-12(2)16-8-13(3)7-15-9-17(19(22)23)21(18(15)16)11-14-5-6-20(4)10-14;1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15;1-11(2)14-7-3-5-12-9-15(17(19)20)18(16(12)14)10-13-6-4-8-21-13/h4-11,13H,12H2,1-3H3,(H,22,23);7-9,12-13H,5-6,10-11H2,1-4H3,(H,22,23);7-9,12,14H,5-6,10-11H2,1-4H3,(H,22,23);3-9,11H,10H2,1-2H3,(H,21,22);3,5,7,9,11,13H,4,6,8,10H2,1-2H3,(H,19,20)
InChIKeyKAUCKVOIIJYXMV-UHFFFAOYSA-N
MW1550.95 g/mol
LogP18.58
Rot. Bonds22

About 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid

1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid (PubChem CID 159080425) has the molecular formula C92H111N9O13 and a molecular weight of 1550.95 g/mol. Its IUPAC name is 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
PubChem CID159080425
Molecular FormulaC92H111N9O13
Molecular Weight1550.95 g/mol
Exact Mass1549.83
IUPAC Name1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cc(OCC2CCN(C)C2)cc2c1cc(C(=O)O)n2C.CC(C)c1ccc(OCc2ccccc2)c2c1cc(C(=O)O)n2C.CC(C)c1cccc2cc(C(=O)O)n(CC3CCCO3)c12.CC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2CC1CCN(C)C1
InChIInChI=1S/C20H21NO3.C19H26N2O3.C19H26N2O2.C17H17N3O2.C17H21NO3/c1-13(2)15-9-10-18(24-12-14-7-5-4-6-8-14)19-16(15)11-17(20(22)23)21(19)3;1-12(2)15-7-14(24-11-13-5-6-20(3)10-13)8-17-16(15)9-18(19(22)23)21(17)4;1-12(2)16-8-13(3)7-15-9-17(19(22)23)21(18(15)16)11-14-5-6-20(4)10-14;1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15;1-11(2)14-7-3-5-12-9-15(17(19)20)18(16(12)14)10-13-6-4-8-21-13/h4-11,13H,12H2,1-3H3,(H,22,23);7-9,12-13H,5-6,10-11H2,1-4H3,(H,22,23);7-9,12,14H,5-6,10-11H2,1-4H3,(H,22,23);3-9,11H,10H2,1-2H3,(H,21,22);3,5,7,9,11,13H,4,6,8,10H2,1-2H3,(H,19,20)
InChIKeyKAUCKVOIIJYXMV-UHFFFAOYSA-N
XLogP18.58
TPSA271.10 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.95
LogP ≤ 518.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
2-[4-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155558947
2-[4-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155560093
3-[3-[(Dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
CID 69321312
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-methylphenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-a]carbazole;9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-2-methylcarbazole;9-[4-(3,5-difluorophenyl)-3-(2-pyrazin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157608574
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;9-[4-isocyano-5-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 160010463
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 161276231
3,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 161775609
3-[(Dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)aniline;1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxylic acid
CID 162621733
7-[2-[(Dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
CID 162622296

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid (CID 159080425) is 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid is CC(C)c1cc(OCC2CCN(C)C2)cc2c1cc(C(=O)O)n2C.CC(C)c1ccc(OCc2ccccc2)c2c1cc(C(=O)O)n2C.CC(C)c1cccc2cc(C(=O)O)n(CC3CCCO3)c12.CC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2CC1CCN(C)C1.
What is the InChIKey of 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The InChIKey is KAUCKVOIIJYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C19H26N2O3.C19H26N2O2.C17H17N3O2.C17H21NO3/c1-13(2)15-9-10-18(24-12-14-7-5-4-6-8-14)19-16(15)11-17(20(22)23)21(19)3;1-12(2)15-7-14(24-11-13-5-6-20(3)10-13)8-17-16(15)9-18(19(22)23)21(17)4;1-12(2)16-8-13(3)7-15-9-17(19(22)23)21(18(15)16)11-14-5-6-20(4)10-14;1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15;1-11(2)14-7-3-5-12-9-15(17(19)20)18(16(12)14)10-13-6-4-8-21-13/h4-11,13H,12H2,1-3H3,(H,22,23);7-9,12-13H,5-6,10-11H2,1-4H3,(H,22,23);7-9,12,14H,5-6,10-11H2,1-4H3,(H,22,23);3-9,11H,10H2,1-2H3,(H,21,22);3,5,7,9,11,13H,4,6,8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid has a molecular weight of 1550.95 g/mol, XLogP of 18.58, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(1-methylpyrrolidin-3-yl)methoxy]-4-propan-2-ylindole-2-carboxylic acid;5-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-7-phenylmethoxy-4-propan-2-ylindole-2-carboxylic acid;1-(oxolan-2-ylmethyl)-7-propan-2-ylindole-2-carboxylic acid;7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159080425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).