(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

C30H29ClN4O2 — CID 164621149

IUPAC(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC[C@H]2C(=O)N(CCc3ccncc3)C[C@H]2C1
InChIInChI=1S/C30H29ClN4O2/c31-25-7-5-22(6-8-25)18-35-27-4-2-1-3-23(27)17-28(35)30(37)34-16-12-26-24(20-34)19-33(29(26)36)15-11-21-9-13-32-14-10-21/h1-10,13-14,17,24,26H,11-12,15-16,18-20H2/t24-,26+/m0/s1
InChIKeyIYVURMRRWJIODQ-AZGAKELHSA-N
MW513.04 g/mol
LogP4.90
Rot. Bonds6

About (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 164621149) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
PubChem CID164621149
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC[C@H]2C(=O)N(CCc3ccncc3)C[C@H]2C1
InChIInChI=1S/C30H29ClN4O2/c31-25-7-5-22(6-8-25)18-35-27-4-2-1-3-23(27)17-28(35)30(37)34-16-12-26-24(20-34)19-33(29(26)36)15-11-21-9-13-32-14-10-21/h1-10,13-14,17,24,26H,11-12,15-16,18-20H2/t24-,26+/m0/s1
InChIKeyIYVURMRRWJIODQ-AZGAKELHSA-N
XLogP4.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (CID 164621149) is (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CC[C@H]2C(=O)N(CCc3ccncc3)C[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is IYVURMRRWJIODQ-AZGAKELHSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c31-25-7-5-22(6-8-25)18-35-27-4-2-1-3-23(27)17-28(35)30(37)34-16-12-26-24(20-34)19-33(29(26)36)15-11-21-9-13-32-14-10-21/h1-10,13-14,17,24,26H,11-12,15-16,18-20H2/t24-,26+/m0/s1.
What are the key properties of (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 513.04 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 164621149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).