6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide

C27H32ClN5O3 — CID 18447776

About 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide

6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide (PubChem CID 18447776) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide
• PubChem CID: 18447776
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide
• SMILES: CN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)C3C=C4C=CC(Cl)=CC4N3)CC2=O)cc1
• InChI: InChI=1S/C27H32ClN5O3/c1-31(26(35)17-32-10-2-3-11-32)21-6-8-22(9-7-21)33-16-18(12-25(33)34)15-29-27(36)24-13-19-4-5-20(28)14-23(19)30-24/h4-9,13-14,18,23-24,30H,2-3,10-12,15-17H2,1H3,(H,29,36)
• InChIKey: JLVOPQJXONWOGE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide (CID 18447776) is 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide is CN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)C3C=C4C=CC(Cl)=CC4N3)CC2=O)cc1.

What is the InChIKey of 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide?

The InChIKey is JLVOPQJXONWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-31(26(35)17-32-10-2-3-11-32)21-6-8-22(9-7-21)33-16-18(12-25(33)34)15-29-27(36)24-13-19-4-5-20(28)14-23(19)30-24/h4-9,13-14,18,23-24,30H,2-3,10-12,15-17H2,1H3,(H,29,36).

What are the key properties of 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide?

6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 18447776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).