N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide

About N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11541195) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID	11541195
Molecular Formula	C29H22F3N5O3
Molecular Weight	545.52 g/mol
Exact Mass	545.17
IUPAC Name	N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
SMILES	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChI	InChI=1S/C29H22F3N5O3/c1-16-7-8-20(34-26(38)17-4-2-5-18(12-17)29(30,31)32)14-24(16)37-28(40)35-21-9-10-22-23(13-19-6-3-11-33-19)27(39)36-25(22)15-21/h2-15,33H,1H3,(H,34,38)(H,36,39)(H2,35,37,40)/b23-13-
InChIKey	CQQCJJNCWQBFLL-QRVIBDJDSA-N
XLogP	6.73
TPSA	115.12 Å²
H-Bond Donors	5
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide (CID 11541195) is N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1.

What is the InChIKey of N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CQQCJJNCWQBFLL-QRVIBDJDSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-16-7-8-20(34-26(38)17-4-2-5-18(12-17)29(30,31)32)14-24(16)37-28(40)35-21-9-10-22-23(13-19-6-3-11-33-19)27(39)36-25(22)15-21/h2-15,33H,1H3,(H,34,38)(H,36,39)(H2,35,37,40)/b23-13-.

What are the key properties of N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11541195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).