4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide

C31H40N4O4 — CID 89057406

IUPAC4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide
SMILESCCOc1cccc2c1cc(C(=O)NC1=CC=C(N3CCN(C(=O)C4CCC(C=O)CC4)CC3)CC1)n2CC
InChIInChI=1S/C31H40N4O4/c1-3-35-27-6-5-7-29(39-4-2)26(27)20-28(35)30(37)32-24-12-14-25(15-13-24)33-16-18-34(19-17-33)31(38)23-10-8-22(21-36)9-11-23/h5-7,12,14,20-23H,3-4,8-11,13,15-19H2,1-2H3,(H,32,37)
InChIKeyWZQNDVALIMUDIX-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.50
Rot. Bonds8

About 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide

4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide (PubChem CID 89057406) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide.

Molecular Properties

Compound Name4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide
PubChem CID89057406
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide
SMILESCCOc1cccc2c1cc(C(=O)NC1=CC=C(N3CCN(C(=O)C4CCC(C=O)CC4)CC3)CC1)n2CC
InChIInChI=1S/C31H40N4O4/c1-3-35-27-6-5-7-29(39-4-2)26(27)20-28(35)30(37)32-24-12-14-25(15-13-24)33-16-18-34(19-17-33)31(38)23-10-8-22(21-36)9-11-23/h5-7,12,14,20-23H,3-4,8-11,13,15-19H2,1-2H3,(H,32,37)
InChIKeyWZQNDVALIMUDIX-UHFFFAOYSA-N
XLogP4.50
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 66772407
4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365196
ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66772076
N-(2-ethoxyphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147660
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050
ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 59365176
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365119
4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 141265138
[4-ethoxy-1-[(2-methylphenyl)methyl]indol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 42667282
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide?
The IUPAC name of 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide (CID 89057406) is 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide.
What is the SMILES notation for 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide?
The canonical SMILES for 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide is CCOc1cccc2c1cc(C(=O)NC1=CC=C(N3CCN(C(=O)C4CCC(C=O)CC4)CC3)CC1)n2CC.
What is the InChIKey of 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide?
The InChIKey is WZQNDVALIMUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-3-35-27-6-5-7-29(39-4-2)26(27)20-28(35)30(37)32-24-12-14-25(15-13-24)33-16-18-34(19-17-33)31(38)23-10-8-22(21-36)9-11-23/h5-7,12,14,20-23H,3-4,8-11,13,15-19H2,1-2H3,(H,32,37).
What are the key properties of 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide?
4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide is sourced from PubChem (CID 89057406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).