(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C29H37N3O5 — CID 163596197

IUPAC(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C29H37N3O5/c1-3-24(33)22(14-17-9-6-12-25(17)34)31-28(35)27-19-10-5-4-8-18(19)16-32(27)29(36)23-15-20-21(30-23)11-7-13-26(20)37-2/h7,11,13,15,17-19,22,27,30H,3-6,8-10,12,14,16H2,1-2H3,(H,31,35)/t17-,18-,19-,22-,27-/m0/s1
InChIKeyJEWGXONDSNKGOK-QZEWNDHZSA-N
MW507.63 g/mol
LogP4.03
Rot. Bonds8

About (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 163596197) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
PubChem CID163596197
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C29H37N3O5/c1-3-24(33)22(14-17-9-6-12-25(17)34)31-28(35)27-19-10-5-4-8-18(19)16-32(27)29(36)23-15-20-21(30-23)11-7-13-26(20)37-2/h7,11,13,15,17-19,22,27,30H,3-6,8-10,12,14,16H2,1-2H3,(H,31,35)/t17-,18-,19-,22-,27-/m0/s1
InChIKeyJEWGXONDSNKGOK-QZEWNDHZSA-N
XLogP4.03
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163987718
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide
CID 163574520
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(6S)-7-oxospiro[2.5]octan-6-yl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163562758
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxopentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163839407
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163889941
[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid
CID 163923389
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-(oxolan-2-yl)propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163579485
(3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163447664
N-[1-(1H-imidazol-2-yl)-1-oxo-3-(2-oxocyclopentyl)propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163761205
(3S,3aS,6aR)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163650265
(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163886140
(3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163836752

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The IUPAC name of (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 163596197) is (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.
What is the SMILES notation for (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The canonical SMILES for (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
The InChIKey is JEWGXONDSNKGOK-QZEWNDHZSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-3-24(33)22(14-17-9-6-12-25(17)34)31-28(35)27-19-10-5-4-8-18(19)16-32(27)29(36)23-15-20-21(30-23)11-7-13-26(20)37-2/h7,11,13,15,17-19,22,27,30H,3-6,8-10,12,14,16H2,1-2H3,(H,31,35)/t17-,18-,19-,22-,27-/m0/s1.
What are the key properties of (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?
(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 163596197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).