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

C28H30N4O3 — CID 135292913

IUPACN-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N4O3/c1-19(29-2)26(33)31-25(21-13-7-4-8-14-21)28(35)32-23-16-10-9-15-22(23)17-24(32)27(34)30-18-20-11-5-3-6-12-20/h3-16,19,24-25,29H,17-18H2,1-2H3,(H,30,34)(H,31,33)/t19-,24?,25?/m0/s1
InChIKeyCQOHSROJVMHERP-CCYWVKEMSA-N
MW470.57 g/mol
LogP2.73
Rot. Bonds8

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

N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 135292913) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
PubChem CID135292913
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N4O3/c1-19(29-2)26(33)31-25(21-13-7-4-8-14-21)28(35)32-23-16-10-9-15-22(23)17-24(32)27(34)30-18-20-11-5-3-6-12-20/h3-16,19,24-25,29H,17-18H2,1-2H3,(H,30,34)(H,31,33)/t19-,24?,25?/m0/s1
InChIKeyCQOHSROJVMHERP-CCYWVKEMSA-N
XLogP2.73
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide
CID 135292912
(2S)-N-(2-methoxyphenyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide;hydrochloride
CID 140686977
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(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
(2S)-1-acetyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 92710280
1-benzoyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 20954736
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
N-[(4-methylsulfanylphenyl)methyl]-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954542
5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride
CID 174759604
(2S)-1-N-benzyl-2,3-dihydroindole-1,2-dicarboxamide
CID 41429200

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide (CID 135292913) is N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is CQOHSROJVMHERP-CCYWVKEMSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19(29-2)26(33)31-25(21-13-7-4-8-14-21)28(35)32-23-16-10-9-15-22(23)17-24(32)27(34)30-18-20-11-5-3-6-12-20/h3-16,19,24-25,29H,17-18H2,1-2H3,(H,30,34)(H,31,33)/t19-,24?,25?/m0/s1.
What are the key properties of N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide?
N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 135292913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).