(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

C25H27Cl2N5O3 — CID 166937057

IUPAC(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
SMILESN#C[C@H](CC[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C25H27Cl2N5O3/c26-18-6-7-19(27)21-17(18)10-20(31-21)25(35)32-12-14-2-1-3-16(14)22(32)24(34)30-15(11-28)5-4-13-8-9-29-23(13)33/h6-7,10,13-16,22,31H,1-5,8-9,12H2,(H,29,33)(H,30,34)/t13-,14+,15+,16+,22+/m1/s1
InChIKeyUSKWWYRDKHYRIU-KGKOLLKUSA-N
MW516.43 g/mol
LogP3.64
Rot. Bonds6

About (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

(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 (PubChem CID 166937057) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166937057
Molecular FormulaC25H27Cl2N5O3
Molecular Weight516.43 g/mol
Exact Mass515.15
IUPAC Name(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
SMILESN#C[C@H](CC[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C25H27Cl2N5O3/c26-18-6-7-19(27)21-17(18)10-20(31-21)25(35)32-12-14-2-1-3-16(14)22(32)24(34)30-15(11-28)5-4-13-8-9-29-23(13)33/h6-7,10,13-16,22,31H,1-5,8-9,12H2,(H,29,33)(H,30,34)/t13-,14+,15+,16+,22+/m1/s1
InChIKeyUSKWWYRDKHYRIU-KGKOLLKUSA-N
XLogP3.64
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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
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
(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-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
(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
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
2-(4,7-dichloro-5-fluoro-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 166936477
2-(4,6-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 166936323
(3S,3aS,6aR)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162479328
2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163939637
(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936946
2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 175871132

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](CC[C@@H]1CCNC1=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-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?
The InChIKey is USKWWYRDKHYRIU-KGKOLLKUSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c26-18-6-7-19(27)21-17(18)10-20(31-21)25(35)32-12-14-2-1-3-16(14)22(32)24(34)30-15(11-28)5-4-13-8-9-29-23(13)33/h6-7,10,13-16,22,31H,1-5,8-9,12H2,(H,29,33)(H,30,34)/t13-,14+,15+,16+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166937057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).