2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide

C32H27ClN2O5 — CID 158515561

IUPAC2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide
SMILESCc1ccc2c(c1)c(CC(=O)NCCCC(=O)c1cc3ccccc3oc1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H27ClN2O5/c1-19-9-14-27-25(16-19)24(20(2)35(27)31(38)21-10-12-23(33)13-11-21)18-30(37)34-15-5-7-28(36)26-17-22-6-3-4-8-29(22)40-32(26)39/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,34,37)
InChIKeyHLOVDZJIRIESCT-UHFFFAOYSA-N
MW555.03 g/mol
LogP6.03
Rot. Bonds8

About 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide

2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide (PubChem CID 158515561) has the molecular formula C32H27ClN2O5 and a molecular weight of 555.03 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide
PubChem CID158515561
Molecular FormulaC32H27ClN2O5
Molecular Weight555.03 g/mol
Exact Mass554.16
IUPAC Name2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide
SMILESCc1ccc2c(c1)c(CC(=O)NCCCC(=O)c1cc3ccccc3oc1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H27ClN2O5/c1-19-9-14-27-25(16-19)24(20(2)35(27)31(38)21-10-12-23(33)13-11-21)18-30(37)34-15-5-7-28(36)26-17-22-6-3-4-8-29(22)40-32(26)39/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,34,37)
InChIKeyHLOVDZJIRIESCT-UHFFFAOYSA-N
XLogP6.03
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124
N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71293802
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 2526872
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-1-cyclopentylbutan-1-one
CID 162271446
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide (CID 158515561) is 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide is Cc1ccc2c(c1)c(CC(=O)NCCCC(=O)c1cc3ccccc3oc1=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide?
The InChIKey is HLOVDZJIRIESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O5/c1-19-9-14-27-25(16-19)24(20(2)35(27)31(38)21-10-12-23(33)13-11-21)18-30(37)34-15-5-7-28(36)26-17-22-6-3-4-8-29(22)40-32(26)39/h3-4,6,8-14,16-17H,5,7,15,18H2,1-2H3,(H,34,37).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide?
2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide has a molecular weight of 555.03 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[4-oxo-4-(2-oxochromen-3-yl)butyl]acetamide is sourced from PubChem (CID 158515561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).