N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 123510983) has the molecular formula C32H34N4O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID	123510983
Molecular Formula	C32H34N4O2S
Molecular Weight	538.72 g/mol
Exact Mass	538.24
IUPAC Name	N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c1C
InChI	InChI=1S/C32H34N4O2S/c1-5-36(6-2)17-16-33-32(38)30-20(3)26(34-21(30)4)19-25-24-13-12-23(18-27(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37)
InChIKey	YOIMPMCLORTJBY-UHFFFAOYSA-N
XLogP	6.59
TPSA	77.23 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 123510983) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cc(-c4ccc(-c5ccccc5)s4)ccc32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is YOIMPMCLORTJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S/c1-5-36(6-2)17-16-33-32(38)30-20(3)26(34-21(30)4)19-25-24-13-12-23(18-27(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37).

What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 538.72 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123510983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).