(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

C25H26Cl2N4O3 — CID 163555669

IUPAC(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
SMILESN#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C25H26Cl2N4O3/c26-18-7-8-19(27)22-17(18)10-20(30-22)25(34)31-12-14-4-1-5-16(14)23(31)24(33)29-15(11-28)9-13-3-2-6-21(13)32/h7-8,10,13-16,23,30H,1-6,9,12H2,(H,29,33)/t13-,14-,15-,16-,23-/m0/s1
InChIKeyCARLWTFHJOXURD-IITPPOHVSA-N
MW501.41 g/mol
LogP4.48
Rot. Bonds5

About (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

(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 (PubChem CID 163555669) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163555669
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC Name(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
SMILESN#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C25H26Cl2N4O3/c26-18-7-8-19(27)22-17(18)10-20(30-22)25(34)31-12-14-4-1-5-16(14)23(31)24(33)29-15(11-28)9-13-3-2-6-21(13)32/h7-8,10,13-16,23,30H,1-6,9,12H2,(H,29,33)/t13-,14-,15-,16-,23-/m0/s1
InChIKeyCARLWTFHJOXURD-IITPPOHVSA-N
XLogP4.48
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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-(4,7-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-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
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
(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
(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
(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
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
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(5-phenyl-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163961122

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1.
What is the InChIKey of (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?
The InChIKey is CARLWTFHJOXURD-IITPPOHVSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c26-18-7-8-19(27)22-17(18)10-20(30-22)25(34)31-12-14-4-1-5-16(14)23(31)24(33)29-15(11-28)9-13-3-2-6-21(13)32/h7-8,10,13-16,23,30H,1-6,9,12H2,(H,29,33)/t13-,14-,15-,16-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163555669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).