(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride

C28H31ClN4O4 — CID 140686977

IUPAC(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1.Cl
InChIInChI=1S/C28H30N4O4.ClH/c1-18(29-2)26(33)31-25(19-11-5-4-6-12-19)28(35)32-22-15-9-7-13-20(22)17-23(32)27(34)30-21-14-8-10-16-24(21)36-3;/h4-16,18,23,25,29H,17H2,1-3H3,(H,30,34)(H,31,33);1H/t18-,23-,25-;/m0./s1
InChIKeyLNJVZIQSYQJJDL-XZTZNFCFSA-N
MW523.03 g/mol
LogP3.48
Rot. Bonds8

About (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride

(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride (PubChem CID 140686977) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride
PubChem CID140686977
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1.Cl
InChIInChI=1S/C28H30N4O4.ClH/c1-18(29-2)26(33)31-25(19-11-5-4-6-12-19)28(35)32-22-15-9-7-13-20(22)17-23(32)27(34)30-21-14-8-10-16-24(21)36-3;/h4-16,18,23,25,29H,17H2,1-3H3,(H,30,34)(H,31,33);1H/t18-,23-,25-;/m0./s1
InChIKeyLNJVZIQSYQJJDL-XZTZNFCFSA-N
XLogP3.48
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292912
N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292913
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-1-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(2S)-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]-2,3-dihydroindol-1-yl]oct-4-ynoyl]-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
CID 163969694
5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride
CID 174759604
1-N-(2-methoxyphenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144578
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methoxyphenyl)urea
CID 92881442
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methoxyphenyl)urea
CID 46383419
1-(3-amino-2-methyl-3-phenylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119732598
N-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687358
N-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17392144
1-N-(2,3-dimethoxyphenyl)-2-N-ethyl-2,3-dihydroindole-1,2-dicarboxamide
CID 18588077

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride (CID 140686977) is (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccccc1OC)c1ccccc1.Cl.
What is the InChIKey of (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride?
The InChIKey is LNJVZIQSYQJJDL-XZTZNFCFSA-N. The full InChI is InChI=1S/C28H30N4O4.ClH/c1-18(29-2)26(33)31-25(19-11-5-4-6-12-19)28(35)32-22-15-9-7-13-20(22)17-23(32)27(34)30-21-14-8-10-16-24(21)36-3;/h4-16,18,23,25,29H,17H2,1-3H3,(H,30,34)(H,31,33);1H/t18-,23-,25-;/m0./s1.
What are the key properties of (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride?
(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride has a molecular weight of 523.03 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 140686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).