(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H29ClN4O3 — CID 163739895

IUPAC(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(Cl)c2cc(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCC3=O)[nH]c12
InChIInChI=1S/C26H29ClN4O3/c1-14-8-9-20(27)19-11-21(30-23(14)19)26(34)31-13-16-5-2-6-18(16)24(31)25(33)29-17(12-28)10-15-4-3-7-22(15)32/h8-9,11,15-18,24,30H,2-7,10,13H2,1H3,(H,29,33)/t15-,16-,17-,18-,24-/m0/s1
InChIKeyLGVVDQLIQLMJJQ-DFQYRXGOSA-N
MW481.00 g/mol
LogP4.14
Rot. Bonds5

About (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163739895) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID163739895
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(Cl)c2cc(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCC3=O)[nH]c12
InChIInChI=1S/C26H29ClN4O3/c1-14-8-9-20(27)19-11-21(30-23(14)19)26(34)31-13-16-5-2-6-18(16)24(31)25(33)29-17(12-28)10-15-4-3-7-22(15)32/h8-9,11,15-18,24,30H,2-7,10,13H2,1H3,(H,29,33)/t15-,16-,17-,18-,24-/m0/s1
InChIKeyLGVVDQLIQLMJJQ-DFQYRXGOSA-N
XLogP4.14
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4,7-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163555669
(3S,3aS,6aR)-N-[(1S)-1-cyano-3-[(3R)-2-oxopyrrolidin-3-yl]propyl]-2-(4,7-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166937057
2-(4-chloro-7-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163938315
2-(4-chloro-5,7-difluoro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163684599
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(7-fluoro-4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695296
(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167682648
2-(4,7-dichloro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936769
2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163957853
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163538061
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162681979
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936634
ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 163973699

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163739895) is (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1ccc(Cl)c2cc(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCC3=O)[nH]c12.
What is the InChIKey of (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is LGVVDQLIQLMJJQ-DFQYRXGOSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-14-8-9-20(27)19-11-21(30-23(14)19)26(34)31-13-16-5-2-6-18(16)24(31)25(33)29-17(12-28)10-15-4-3-7-22(15)32/h8-9,11,15-18,24,30H,2-7,10,13H2,1H3,(H,29,33)/t15-,16-,17-,18-,24-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163739895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).