N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide

C31H36ClN5O4 — CID 67281648

About N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide (PubChem CID 67281648) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide
• PubChem CID: 67281648
• Molecular Formula: C31H36ClN5O4
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide
• SMILES: CCN(CC)CCCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(C(=O)Nc4ccc(OC)c(Cl)c4)c32)c1C
• InChI: InChI=1S/C31H36ClN5O4/c1-6-37(7-2)15-9-14-33-31(40)27-18(3)25(34-19(27)4)17-22-28-21(10-8-11-24(28)36-30(22)39)29(38)35-20-12-13-26(41-5)23(32)16-20/h8,10-13,16-17,34H,6-7,9,14-15H2,1-5H3,(H,33,40)(H,35,38)(H,36,39)
• InChIKey: GIJZIOXYMDSSIK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide (CID 67281648) is N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide is CCN(CC)CCCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(C(=O)Nc4ccc(OC)c(Cl)c4)c32)c1C.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide?

The InChIKey is GIJZIOXYMDSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4/c1-6-37(7-2)15-9-14-33-31(40)27-18(3)25(34-19(27)4)17-22-28-21(10-8-11-24(28)36-30(22)39)29(38)35-20-12-13-26(41-5)23(32)16-20/h8,10-13,16-17,34H,6-7,9,14-15H2,1-5H3,(H,33,40)(H,35,38)(H,36,39).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide?

N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide has a molecular weight of 578.11 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-3-[[4-[3-(diethylamino)propylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-4-carboxamide is sourced from PubChem (CID 67281648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).