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

C21H21N3O2 — CID 167919689

IUPAC(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H21N3O2/c22-21(26)19-12-15-3-1-2-4-17(15)13-24(19)20(25)8-6-14-5-7-18-16(11-14)9-10-23-18/h1-5,7,9-11,19,23H,6,8,12-13H2,(H2,22,26)/t19-/m0/s1
InChIKeyGWCOIIKUKWKHRK-IBGZPJMESA-N
MW347.42 g/mol
LogP2.54
Rot. Bonds4

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

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167919689) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167919689
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H21N3O2/c22-21(26)19-12-15-3-1-2-4-17(15)13-24(19)20(25)8-6-14-5-7-18-16(11-14)9-10-23-18/h1-5,7,9-11,19,23H,6,8,12-13H2,(H2,22,26)/t19-/m0/s1
InChIKeyGWCOIIKUKWKHRK-IBGZPJMESA-N
XLogP2.54
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(4R)-3-[3-(1H-indol-5-yl)propanoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 97335240
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
3-[1H-indol-5-ylmethyl-[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118323314
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46987068
1-[3-(1H-indol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 120512524
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
3-(1H-indol-5-yl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]propan-1-one
CID 129004636

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167919689) is (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccc2[nH]ccc2c1.
What is the InChIKey of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GWCOIIKUKWKHRK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O2/c22-21(26)19-12-15-3-1-2-4-17(15)13-24(19)20(25)8-6-14-5-7-18-16(11-14)9-10-23-18/h1-5,7,9-11,19,23H,6,8,12-13H2,(H2,22,26)/t19-/m0/s1.
What are the key properties of (3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.54, 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]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167919689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).