1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

C46H40N4O4 — CID 157436645

IUPAC1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/2C23H20N2O2/c2*1-27-18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2*2-15,22,24-25H,1H3
InChIKeyBREMCTZYLWLTRR-UHFFFAOYSA-N
MW712.85 g/mol
LogP10.43
Rot. Bonds12

About 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (PubChem CID 157436645) has the molecular formula C46H40N4O4 and a molecular weight of 712.85 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
PubChem CID157436645
Molecular FormulaC46H40N4O4
Molecular Weight712.85 g/mol
Exact Mass712.30
IUPAC Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/2C23H20N2O2/c2*1-27-18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2*2-15,22,24-25H,1H3
InChIKeyBREMCTZYLWLTRR-UHFFFAOYSA-N
XLogP10.43
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 510.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
6-Methoxy-1H-indole-3-carboxaldehyde
CID 907214
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
(3,5-Dimethoxy-phenyl)-(6-methoxy-1H-indol-3-yl)-methanone
CID 11162707
2-((3,5-dimethoxyphenyl)amino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916879
1-(6-methoxy-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone
CID 944731
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018
Arenarine C
CID 188439
4-Methoxyindole-3-aldehyde
CID 146229

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (CID 157436645) is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The InChIKey is BREMCTZYLWLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N2O2/c2*1-27-18-11-7-10-17(14-18)25-22(16-8-3-2-4-9-16)23(26)20-15-24-21-13-6-5-12-19(20)21/h2*2-15,22,24-25H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone has a molecular weight of 712.85 g/mol, XLogP of 10.43, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is sourced from PubChem (CID 157436645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).