5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

About 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 66675416) has the molecular formula C36H37N7O4 and a molecular weight of 631.74 g/mol. Its IUPAC name is 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID	66675416
Molecular Formula	C36H37N7O4
Molecular Weight	631.74 g/mol
Exact Mass	631.29
IUPAC Name	5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILES	Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)Nc4cccc(NC(=O)c5ccccc5)c4)ccc32)c(C)c1C(=O)NCCN1CCCC1
InChI	InChI=1S/C36H37N7O4/c1-22-30(38-23(2)32(22)35(46)37-15-18-43-16-6-7-17-43)21-29-28-14-13-27(20-31(28)42-34(29)45)41-36(47)40-26-12-8-11-25(19-26)39-33(44)24-9-4-3-5-10-24/h3-5,8-14,19-21,38H,6-7,15-18H2,1-2H3,(H,37,46)(H,39,44)(H,42,45)(H2,40,41,47)
InChIKey	HYRIMCQNUIPCMG-UHFFFAOYSA-N
XLogP	5.85
TPSA	147.46 Å²
H-Bond Donors	6
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 66675416) is 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)Nc4cccc(NC(=O)c5ccccc5)c4)ccc32)c(C)c1C(=O)NCCN1CCCC1.

What is the InChIKey of 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is HYRIMCQNUIPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O4/c1-22-30(38-23(2)32(22)35(46)37-15-18-43-16-6-7-17-43)21-29-28-14-13-27(20-31(28)42-34(29)45)41-36(47)40-26-12-8-11-25(19-26)39-33(44)24-9-4-3-5-10-24/h3-5,8-14,19-21,38H,6-7,15-18H2,1-2H3,(H,37,46)(H,39,44)(H,42,45)(H2,40,41,47).

What are the key properties of 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 631.74 g/mol, XLogP of 5.85, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66675416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).