[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate

C31H38ClN3O5 — CID 67561963

IUPAC[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate
SMILESCCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(C)CCCC
InChIInChI=1S/C31H38ClN3O5/c1-6-8-10-27(31(39)34(5)17-9-7-2)33-29(37)19-25-20(3)35(30(38)22-11-13-23(32)14-12-22)28-16-15-24(18-26(25)28)40-21(4)36/h11-16,18,27H,6-10,17,19H2,1-5H3,(H,33,37)
InChIKeyOUSJWXIUTPTTLT-UHFFFAOYSA-N
MW568.11 g/mol
LogP5.69
Rot. Bonds12

About [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate

[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate (PubChem CID 67561963) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate
PubChem CID67561963
Molecular FormulaC31H38ClN3O5
Molecular Weight568.11 g/mol
Exact Mass567.25
IUPAC Name[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate
SMILESCCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(C)CCCC
InChIInChI=1S/C31H38ClN3O5/c1-6-8-10-27(31(39)34(5)17-9-7-2)33-29(37)19-25-20(3)35(30(38)22-11-13-23(32)14-12-22)28-16-15-24(18-26(25)28)40-21(4)36/h11-16,18,27H,6-10,17,19H2,1-5H3,(H,33,37)
InChIKeyOUSJWXIUTPTTLT-UHFFFAOYSA-N
XLogP5.69
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.11
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate
CID 67561568
N-butyl-2-[[2-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]acetyl]amino]-N-methylheptanamide
CID 67563555
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane
CID 143546057

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate?
The IUPAC name of [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate (CID 67561963) is [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate.
What is the SMILES notation for [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate?
The canonical SMILES for [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate is CCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(C)CCCC.
What is the InChIKey of [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate?
The InChIKey is OUSJWXIUTPTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-6-8-10-27(31(39)34(5)17-9-7-2)33-29(37)19-25-20(3)35(30(38)22-11-13-23(32)14-12-22)28-16-15-24(18-26(25)28)40-21(4)36/h11-16,18,27H,6-10,17,19H2,1-5H3,(H,33,37).
What are the key properties of [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate?
[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate has a molecular weight of 568.11 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate is sourced from PubChem (CID 67561963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).