tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid

C55H61N5O16 — CID 157319905

IUPACtert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)O)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(c1)CC=C2C(=O)O
InChIInChI=1S/C16H20N2O4.C16H19NO5.C12H12N2O4.C11H10O3/c1-16(2,3)22-14(19)9-18-8-12(15(17)20)11-6-5-10(21-4)7-13(11)18;1-16(2,3)22-14(18)9-17-8-12(15(19)20)11-6-5-10(21-4)7-13(11)17;1-18-7-2-3-8-9(12(13)17)5-14(6-11(15)16)10(8)4-7;1-14-8-3-5-9-7(6-8)2-4-10(9)11(12)13/h5-8H,9H2,1-4H3,(H2,17,20);5-8H,9H2,1-4H3,(H,19,20);2-5H,6H2,1H3,(H2,13,17)(H,15,16);3-6H,2H2,1H3,(H,12,13)
InChIKeyBEAOWZPJWQGGTR-UHFFFAOYSA-N
MW1048.11 g/mol
LogP7.33
Rot. Bonds14

About tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid

tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid (PubChem CID 157319905) has the molecular formula C55H61N5O16 and a molecular weight of 1048.11 g/mol. Its IUPAC name is tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid
PubChem CID157319905
Molecular FormulaC55H61N5O16
Molecular Weight1048.11 g/mol
Exact Mass1047.41
IUPAC Nametert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)O)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(c1)CC=C2C(=O)O
InChIInChI=1S/C16H20N2O4.C16H19NO5.C12H12N2O4.C11H10O3/c1-16(2,3)22-14(19)9-18-8-12(15(17)20)11-6-5-10(21-4)7-13(11)18;1-16(2,3)22-14(18)9-17-8-12(15(19)20)11-6-5-10(21-4)7-13(11)17;1-18-7-2-3-8-9(12(13)17)5-14(6-11(15)16)10(8)4-7;1-14-8-3-5-9-7(6-8)2-4-10(9)11(12)13/h5-8H,9H2,1-4H3,(H2,17,20);5-8H,9H2,1-4H3,(H,19,20);2-5H,6H2,1H3,(H2,13,17)(H,15,16);3-6H,2H2,1H3,(H,12,13)
InChIKeyBEAOWZPJWQGGTR-UHFFFAOYSA-N
XLogP7.33
TPSA302.39 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.11
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid with MolForge

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Related Compounds

4-[8-[(6-Methoxy-1-phenylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847976
3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350077
3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350432
methyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[2-[1-[3-[3-[2-[(2S)-2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129901231
2-(3-ethoxycarbonylindol-1-yl)acetic acid;ethyl 1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylate;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxamide;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 158967652
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)-2-methylpropyl]indol-3-yl]ethanone;1-[1-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 159766192
2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 139080611
tert-butyl N-[8-[tert-butoxycarbonyl-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]octyl]-N-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905592
tert-butyl N-[12-[tert-butoxycarbonyl-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]dodecyl]-N-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905616
13-cyclohexyl-6-[3-(dimethylcarbamoyl)-2-pyridinyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189712
13-cyclohexyl-3-methoxy-6-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189713
13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid?
The IUPAC name of tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid (CID 157319905) is tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid.
What is the SMILES notation for tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid?
The canonical SMILES for tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid is COc1ccc2c(C(=O)O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)O)c2c1.COc1ccc2c(C(N)=O)cn(CC(=O)OC(C)(C)C)c2c1.COc1ccc2c(c1)CC=C2C(=O)O.
What is the InChIKey of tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid?
The InChIKey is BEAOWZPJWQGGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.C16H19NO5.C12H12N2O4.C11H10O3/c1-16(2,3)22-14(19)9-18-8-12(15(17)20)11-6-5-10(21-4)7-13(11)18;1-16(2,3)22-14(18)9-17-8-12(15(19)20)11-6-5-10(21-4)7-13(11)17;1-18-7-2-3-8-9(12(13)17)5-14(6-11(15)16)10(8)4-7;1-14-8-3-5-9-7(6-8)2-4-10(9)11(12)13/h5-8H,9H2,1-4H3,(H2,17,20);5-8H,9H2,1-4H3,(H,19,20);2-5H,6H2,1H3,(H2,13,17)(H,15,16);3-6H,2H2,1H3,(H,12,13).
What are the key properties of tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid?
tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid has a molecular weight of 1048.11 g/mol, XLogP of 7.33, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-carbamoyl-6-methoxyindol-1-yl)acetate;2-(3-carbamoyl-6-methoxyindol-1-yl)acetic acid;5-methoxy-3H-indene-1-carboxylic acid;6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-3-carboxylic acid is sourced from PubChem (CID 157319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).