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

C34H36N4O2 — CID 90453004

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(-c5ccccc5)cc4)c32)c1C
InChIInChI=1S/C34H36N4O2/c1-5-38(6-2)20-19-35-34(40)31-22(3)30(36-23(31)4)21-28-32-27(13-10-14-29(32)37-33(28)39)26-17-15-25(16-18-26)24-11-8-7-9-12-24/h7-18,21,36H,5-6,19-20H2,1-4H3,(H,35,40)(H,37,39)/b28-21-
InChIKeyBEBJDWUYTTXTKZ-HFTWOUSFSA-N
MW532.69 g/mol
LogP6.53
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90453004) has the molecular formula C34H36N4O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID90453004
Molecular FormulaC34H36N4O2
Molecular Weight532.69 g/mol
Exact Mass532.28
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(-c5ccccc5)cc4)c32)c1C
InChIInChI=1S/C34H36N4O2/c1-5-38(6-2)20-19-35-34(40)31-22(3)30(36-23(31)4)21-28-32-27(13-10-14-29(32)37-33(28)39)26-17-15-25(16-18-26)24-11-8-7-9-12-24/h7-18,21,36H,5-6,19-20H2,1-4H3,(H,35,40)(H,37,39)/b28-21-
InChIKeyBEBJDWUYTTXTKZ-HFTWOUSFSA-N
XLogP6.53
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90453004) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(-c5ccccc5)cc4)c32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is BEBJDWUYTTXTKZ-HFTWOUSFSA-N. The full InChI is InChI=1S/C34H36N4O2/c1-5-38(6-2)20-19-35-34(40)31-22(3)30(36-23(31)4)21-28-32-27(13-10-14-29(32)37-33(28)39)26-17-15-25(16-18-26)24-11-8-7-9-12-24/h7-18,21,36H,5-6,19-20H2,1-4H3,(H,35,40)(H,37,39)/b28-21-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-4-(4-phenylphenyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90453004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).