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

C29H34N4O3 — CID 69205009

IUPACN-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCCOc1cccc(-c2c(C=C3C(=O)Nc4ccccc43)[nH]c(C)c2C(=O)NCCN(CC)CC)c1
InChIInChI=1S/C29H34N4O3/c1-5-33(6-2)16-15-30-29(35)26-19(4)31-25(27(26)20-11-10-12-21(17-20)36-7-3)18-23-22-13-8-9-14-24(22)32-28(23)34/h8-14,17-18,31H,5-7,15-16H2,1-4H3,(H,30,35)(H,32,34)
InChIKeyCYPBSQKDDKJIFB-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.95
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 69205009) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
PubChem CID69205009
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCCOc1cccc(-c2c(C=C3C(=O)Nc4ccccc43)[nH]c(C)c2C(=O)NCCN(CC)CC)c1
InChIInChI=1S/C29H34N4O3/c1-5-33(6-2)16-15-30-29(35)26-19(4)31-25(27(26)20-11-10-12-21(17-20)36-7-3)18-23-22-13-8-9-14-24(22)32-28(23)34/h8-14,17-18,31H,5-7,15-16H2,1-4H3,(H,30,35)(H,32,34)
InChIKeyCYPBSQKDDKJIFB-UHFFFAOYSA-N
XLogP4.95
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174108
N-[2-(diethylamino)ethyl]-4-(2-methoxyphenyl)-2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25120312
N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
CID 69202042
N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174982
N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 25122434
4-(5-acetylthiophen-2-yl)-N-[2-(diethylamino)ethyl]-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174113
2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-N-[2-(propan-2-ylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 25118907
5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941318
N-[2-(diethylamino)ethyl]-5-[[4-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941347
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
4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 69242679
N-[2-(diethylamino)ethyl]-5-[(Z)-(6-ethyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162667644

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (CID 69205009) is N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is CCOc1cccc(-c2c(C=C3C(=O)Nc4ccccc43)[nH]c(C)c2C(=O)NCCN(CC)CC)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is CYPBSQKDDKJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-5-33(6-2)16-15-30-29(35)26-19(4)31-25(27(26)20-11-10-12-21(17-20)36-7-3)18-23-22-13-8-9-14-24(22)32-28(23)34/h8-14,17-18,31H,5-7,15-16H2,1-4H3,(H,30,35)(H,32,34).
What are the key properties of N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).