[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate

C34H29N3O3 — CID 46084979

IUPAC[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(=O)c3ccccc3)c2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C34H29N3O3/c1-3-36(4-2)34(39)40-31-18-17-30-29(32(31)26-15-13-24(22-35)14-16-26)19-20-37(30)23-25-9-8-12-28(21-25)33(38)27-10-6-5-7-11-27/h5-21H,3-4,23H2,1-2H3
InChIKeyDCPVBATWAYSDOT-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.30
Rot. Bonds8

About [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate

[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46084979) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46084979
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Name[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(=O)c3ccccc3)c2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C34H29N3O3/c1-3-36(4-2)34(39)40-31-18-17-30-29(32(31)26-15-13-24(22-35)14-16-26)19-20-37(30)23-25-9-8-12-28(21-25)33(38)27-10-6-5-7-11-27/h5-21H,3-4,23H2,1-2H3
InChIKeyDCPVBATWAYSDOT-UHFFFAOYSA-N
XLogP7.30
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
6,7-Dimethyl-3-((methyl-(2-(methyl-((1-(3-(trifluoromethyl)phenyl)indol-3-yl)methyl)amino)ethyl)amino)methyl)chromen-4-one
CID 5327044
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
[3-(2-Dimethylamino-ethyl)-5-methoxy-indol-1-yl]-phenyl-methanone
CID 9905247
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
4-[[1-[(3-Cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626852
3-[[6-[1-[(3-Methoxyphenyl)methyl]indolin-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998988
3-[[6-[3-[(3-Methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]indol-1-yl]methyl]benzoic acid
CID 145999004
3-[[6-[3-[(3-Methoxyphenyl)methyl-methyl-amino]phenyl]indol-1-yl]methyl]benzoic acid
CID 146000750
3-[[6-[1-[(2-Methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155520039

Frequently Asked Questions

What is the IUPAC name of [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46084979) is [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(=O)c3ccccc3)c2)c1-c1ccc(C#N)cc1.
What is the InChIKey of [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DCPVBATWAYSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3/c1-3-36(4-2)34(39)40-31-18-17-30-29(32(31)26-15-13-24(22-35)14-16-26)19-20-37(30)23-25-9-8-12-28(21-25)33(38)27-10-6-5-7-11-27/h5-21H,3-4,23H2,1-2H3.
What are the key properties of [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 527.62 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46084979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).