1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide

C19H21N3O2 — CID 56878336

IUPAC1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)c2ccccc12
InChIInChI=1S/C19H21N3O2/c20-19(24)16-11-21(17-8-4-3-7-15(16)17)12-18(23)22-9-13-5-1-2-6-14(13)10-22/h1-4,7-8,11,13-14H,5-6,9-10,12H2,(H2,20,24)/t13-,14+
InChIKeyRVMBLZHDXRMMKB-OKILXGFUSA-N
MW323.40 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide

1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 56878336) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID56878336
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)c2ccccc12
InChIInChI=1S/C19H21N3O2/c20-19(24)16-11-21(17-8-4-3-7-15(16)17)12-18(23)22-9-13-5-1-2-6-14(13)10-22/h1-4,7-8,11,13-14H,5-6,9-10,12H2,(H2,20,24)/t13-,14+
InChIKeyRVMBLZHDXRMMKB-OKILXGFUSA-N
XLogP2.16
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47059443
1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]indole-3-carboxamide
CID 56880926
1-[2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47061374
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
1-(2-hydroxyethyl)indole-3-carboxamide
CID 172792494
1-[2-(3-cyclopropyl-3-methylmorpholin-4-yl)-2-oxoethyl]indole-3-carboxamide
CID 136567884
(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138384183
2-(3-acetylindol-1-yl)-1-(3-fluoro-4-methoxypyrrolidin-1-yl)ethanone
CID 141341446
2-[3-(cyclohexanecarbonyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 654893
1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 153250154
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide (CID 56878336) is 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H]3CC=CC[C@H]3C2)c2ccccc12.
What is the InChIKey of 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is RVMBLZHDXRMMKB-OKILXGFUSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-19(24)16-11-21(17-8-4-3-7-15(16)17)12-18(23)22-9-13-5-1-2-6-14(13)10-22/h1-4,7-8,11,13-14H,5-6,9-10,12H2,(H2,20,24)/t13-,14+.
What are the key properties of 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide?
1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 56878336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).