3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide

About 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide

3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide (PubChem CID 123187717) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
PubChem CID	123187717
Molecular Formula	C31H34N4O3
Molecular Weight	510.64 g/mol
Exact Mass	510.26
IUPAC Name	3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
SMILES	CC[C@H](NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCCCC3)c1C)C(=O)N2)c1ccccc1
InChI	InChI=1S/C31H34N4O3/c1-4-25(21-11-7-5-8-12-21)33-29(36)22-13-14-26-23(17-22)24(30(37)34-26)18-27-19(2)28(20(3)32-27)31(38)35-15-9-6-10-16-35/h5,7-8,11-14,17-18,25,32H,4,6,9-10,15-16H2,1-3H3,(H,33,36)(H,34,37)/t25-/m0/s1
InChIKey	LQYCNHVTTFMACO-VWLOTQADSA-N
XLogP	5.63
TPSA	94.30 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide?

The IUPAC name of 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide (CID 123187717) is 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide?

The canonical SMILES for 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide is CC[C@H](NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(C(=O)N3CCCCC3)c1C)C(=O)N2)c1ccccc1.

What is the InChIKey of 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide?

The InChIKey is LQYCNHVTTFMACO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-4-25(21-11-7-5-8-12-21)33-29(36)22-13-14-26-23(17-22)24(30(37)34-26)18-27-19(2)28(20(3)32-27)31(38)35-15-9-6-10-16-35/h5,7-8,11-14,17-18,25,32H,4,6,9-10,15-16H2,1-3H3,(H,33,36)(H,34,37)/t25-/m0/s1.

What are the key properties of 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide?

3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 123187717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).