(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H23N3O2 — CID 138002348

IUPAC(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C22H23N3O2/c1-23-22(27)20-13-16-4-2-3-5-18(16)14-25(20)21(26)9-7-15-6-8-19-17(12-15)10-11-24-19/h2-6,8,10-12,20,24H,7,9,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyMVJJINZQOSKLTC-FQEVSTJZSA-N
MW361.45 g/mol
LogP2.80
Rot. Bonds4

About (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 138002348) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID138002348
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C22H23N3O2/c1-23-22(27)20-13-16-4-2-3-5-18(16)14-25(20)21(26)9-7-15-6-8-19-17(12-15)10-11-24-19/h2-6,8,10-12,20,24H,7,9,13-14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyMVJJINZQOSKLTC-FQEVSTJZSA-N
XLogP2.80
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136813074
(3R)-2-[3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126418555
3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118323314
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
(3S)-2-[2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110208202
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
(2R)-1-[3-(4-methoxyphenyl)propanoyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429031
N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895890
3-(1H-indol-5-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 75444249
(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126417370
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 138002348) is (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1.
What is the InChIKey of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MVJJINZQOSKLTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-23-22(27)20-13-16-4-2-3-5-18(16)14-25(20)21(26)9-7-15-6-8-19-17(12-15)10-11-24-19/h2-6,8,10-12,20,24H,7,9,13-14H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 138002348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).