[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

C29H29ClFN3O3 — CID 46089412

IUPAC[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1NC(=O)c1c(Cl)ccc(C)c1F
InChIInChI=1S/C29H29ClFN3O3/c1-5-33(6-2)29(36)37-24-13-12-23-21(14-15-34(23)17-20-9-7-8-18(3)16-20)27(24)32-28(35)25-22(30)11-10-19(4)26(25)31/h7-16H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyROPWLJROXARLOL-UHFFFAOYSA-N
MW522.02 g/mol
LogP7.19
Rot. Bonds7

About [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46089412) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46089412
Molecular FormulaC29H29ClFN3O3
Molecular Weight522.02 g/mol
Exact Mass521.19
IUPAC Name[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1NC(=O)c1c(Cl)ccc(C)c1F
InChIInChI=1S/C29H29ClFN3O3/c1-5-33(6-2)29(36)37-24-13-12-23-21(14-15-34(23)17-20-9-7-8-18(3)16-20)27(24)32-28(35)25-22(30)11-10-19(4)26(25)31/h7-16H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyROPWLJROXARLOL-UHFFFAOYSA-N
XLogP7.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46089412) is [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1NC(=O)c1c(Cl)ccc(C)c1F.
What is the InChIKey of [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is ROPWLJROXARLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-5-33(6-2)29(36)37-24-13-12-23-21(14-15-34(23)17-20-9-7-8-18(3)16-20)27(24)32-28(35)25-22(30)11-10-19(4)26(25)31/h7-16H,5-6,17H2,1-4H3,(H,32,35).
What are the key properties of [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 522.02 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46089412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).