[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate

C29H30ClN3O5 — CID 46086160

IUPAC[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H30ClN3O5/c1-5-32(6-2)29(35)38-25-14-12-23-22(15-16-33(23)18-19-7-10-21(30)11-8-19)27(25)31-28(34)20-9-13-24(36-3)26(17-20)37-4/h7-17H,5-6,18H2,1-4H3,(H,31,34)
InChIKeyNJOARHDNJPIXFF-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.45
Rot. Bonds9

About [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate

[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086160) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086160
Molecular FormulaC29H30ClN3O5
Molecular Weight536.03 g/mol
Exact Mass535.19
IUPAC Name[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H30ClN3O5/c1-5-32(6-2)29(35)38-25-14-12-23-22(15-16-33(23)18-19-7-10-21(30)11-8-19)27(25)31-28(34)20-9-13-24(36-3)26(17-20)37-4/h7-17H,5-6,18H2,1-4H3,(H,31,34)
InChIKeyNJOARHDNJPIXFF-UHFFFAOYSA-N
XLogP6.45
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,4-dimethoxybenzoyl)amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086150
[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086041
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113
[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086034
[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086179
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086123
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086100
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (CID 46086160) is [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is NJOARHDNJPIXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-5-32(6-2)29(35)38-25-14-12-23-22(15-16-33(23)18-19-7-10-21(30)11-8-19)27(25)31-28(34)20-9-13-24(36-3)26(17-20)37-4/h7-17H,5-6,18H2,1-4H3,(H,31,34).
What are the key properties of [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 536.03 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).