[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate

C32H40ClN3O5 — CID 67561568

IUPAC[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate
SMILESCCCCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(CC)CC
InChIInChI=1S/C32H40ClN3O5/c1-6-9-10-11-12-28(32(40)35(7-2)8-3)34-30(38)20-26-21(4)36(31(39)23-13-15-24(33)16-14-23)29-18-17-25(19-27(26)29)41-22(5)37/h13-19,28H,6-12,20H2,1-5H3,(H,34,38)
InChIKeySPQBSBCXSIXPFY-UHFFFAOYSA-N
MW582.14 g/mol
LogP6.08
Rot. Bonds13

About [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate

[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate (PubChem CID 67561568) has the molecular formula C32H40ClN3O5 and a molecular weight of 582.14 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate
PubChem CID67561568
Molecular FormulaC32H40ClN3O5
Molecular Weight582.14 g/mol
Exact Mass581.27
IUPAC Name[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate
SMILESCCCCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(CC)CC
InChIInChI=1S/C32H40ClN3O5/c1-6-9-10-11-12-28(32(40)35(7-2)8-3)34-30(38)20-26-21(4)36(31(39)23-13-15-24(33)16-14-23)29-18-17-25(19-27(26)29)41-22(5)37/h13-19,28H,6-12,20H2,1-5H3,(H,34,38)
InChIKeySPQBSBCXSIXPFY-UHFFFAOYSA-N
XLogP6.08
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.14
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[[1-[butyl(methyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-(4-chlorobenzoyl)-2-methylindol-5-yl] acetate
CID 67561963
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
7-[[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-N,N-diethylheptanamide
CID 67563519
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]-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 [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate?
The IUPAC name of [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate (CID 67561568) is [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate.
What is the SMILES notation for [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate?
The canonical SMILES for [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate is CCCCCCC(NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC(C)=O)cc12)C(=O)N(CC)CC.
What is the InChIKey of [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate?
The InChIKey is SPQBSBCXSIXPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5/c1-6-9-10-11-12-28(32(40)35(7-2)8-3)34-30(38)20-26-21(4)36(31(39)23-13-15-24(33)16-14-23)29-18-17-25(19-27(26)29)41-22(5)37/h13-19,28H,6-12,20H2,1-5H3,(H,34,38).
What are the key properties of [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate?
[1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate has a molecular weight of 582.14 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)-3-[2-[[1-(diethylamino)-1-oxooctan-2-yl]amino]-2-oxoethyl]-2-methylindol-5-yl] acetate is sourced from PubChem (CID 67561568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).