(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

C36H41N5O8 — CID 158678909

IUPAC(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2ccccc2N1C(=O)NC.COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO4.C12H15N3O2.C10H9NO2/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-13-11(16)10-7-8-5-3-4-6-9(8)15(10)12(17)14-2;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h4-7,11H,8H2,1-3H3,(H,16,17);3-6,10H,7H2,1-2H3,(H,13,16)(H,14,17);2-6,11H,1H3/t11-;10-;/m11./s1
InChIKeyIEWFXPQQHHDNJV-WXHZISBYSA-N
MW671.75 g/mol
LogP4.89
Rot. Bonds3

About (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 158678909) has the molecular formula C36H41N5O8 and a molecular weight of 671.75 g/mol. Its IUPAC name is (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID158678909
Molecular FormulaC36H41N5O8
Molecular Weight671.75 g/mol
Exact Mass671.30
IUPAC Name(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2ccccc2N1C(=O)NC.COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO4.C12H15N3O2.C10H9NO2/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-13-11(16)10-7-8-5-3-4-6-9(8)15(10)12(17)14-2;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h4-7,11H,8H2,1-3H3,(H,16,17);3-6,10H,7H2,1-2H3,(H,13,16)(H,14,17);2-6,11H,1H3/t11-;10-;/m11./s1
InChIKeyIEWFXPQQHHDNJV-WXHZISBYSA-N
XLogP4.89
TPSA170.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
(S)-3-[((2R,5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10009894
(S)-3-[((2S,5S,11bR)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-7-(3-o-tolyl-ureido)-heptanoic acid
CID 10372508
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(4-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 11803746
(2S)-1-(2-((11aS)-5-(3-methoxyphenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 16405702
(2R)-1-(2-((11aS)-5-(4-methoxyphenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 16405789
(2S)-1-(2-((11aS)-5-(4-methoxyphenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 16406228
(2R)-1-(2-((11aS)-5-(3-methoxyphenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 17571673
benzyl (2S)-1-[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]-5-benzoylpyrrolidine-2-carboxylate
CID 44303900
{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355
1-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(1R)-1-phenylethyl]urea
CID 46903829

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 158678909) is (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2ccccc2N1C(=O)NC.COC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is IEWFXPQQHHDNJV-WXHZISBYSA-N. The full InChI is InChI=1S/C14H17NO4.C12H15N3O2.C10H9NO2/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-13-11(16)10-7-8-5-3-4-6-9(8)15(10)12(17)14-2;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h4-7,11H,8H2,1-3H3,(H,16,17);3-6,10H,7H2,1-2H3,(H,13,16)(H,14,17);2-6,11H,1H3/t11-;10-;/m11./s1.
What are the key properties of (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 671.75 g/mol, XLogP of 4.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 158678909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).