N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C30H34ClN5O2 — CID 160515224

About N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 160515224) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 160515224
• Molecular Formula: C30H34ClN5O2
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(C)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H34ClN5O2/c1-19(36-13-11-35(12-14-36)18-22-7-5-4-6-8-22)17-32-30(38)28-20(2)27(33-21(28)3)16-25-24-15-23(31)9-10-26(24)34-29(25)37/h4-10,15-16,19,33H,11-14,17-18H2,1-3H3,(H,32,38)(H,34,37)/b25-16-
• InChIKey: QTOHJDXHJXXYRG-XYGWBWBKSA-N
• XLogP: 4.71
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 160515224) is N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(C)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is QTOHJDXHJXXYRG-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-19(36-13-11-35(12-14-36)18-22-7-5-4-6-8-22)17-32-30(38)28-20(2)27(33-21(28)3)16-25-24-15-23(31)9-10-26(24)34-29(25)37/h4-10,15-16,19,33H,11-14,17-18H2,1-3H3,(H,32,38)(H,34,37)/b25-16-.

What are the key properties of N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 532.09 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 160515224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).