methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate

C25H19ClN2O3 — CID 155482469

IUPACmethyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2cn(Cc3ccccc3)c3ccccc23)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H19ClN2O3/c1-31-24(30)25(23(29)19-12-11-17(26)13-21(19)27-25)20-15-28(14-16-7-3-2-4-8-16)22-10-6-5-9-18(20)22/h2-13,15,27H,14H2,1H3
InChIKeyADBMICFFTOGNCC-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.02
Rot. Bonds4

About methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate

methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate (PubChem CID 155482469) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
PubChem CID155482469
Molecular FormulaC25H19ClN2O3
Molecular Weight430.89 g/mol
Exact Mass430.11
IUPAC Namemethyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2cn(Cc3ccccc3)c3ccccc23)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C25H19ClN2O3/c1-31-24(30)25(23(29)19-12-11-17(26)13-21(19)27-25)20-15-28(14-16-7-3-2-4-8-16)22-10-6-5-9-18(20)22/h2-13,15,27H,14H2,1H3
InChIKeyADBMICFFTOGNCC-UHFFFAOYSA-N
XLogP5.02
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
methyl 2-[(3-benzoyl-1-benzylindol-4-yl)amino]-5-chlorobenzoate
CID 90152699
1-(1-benzylindol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carbaldehyde
CID 87851298
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole;propanoic acid
CID 130234230
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
CID 160687430
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 102443810
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418
N-(1-benzylindol-3-yl)-2,6-dioxopiperidine-4-carboxamide
CID 166343920

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate (CID 155482469) is methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate is COC(=O)C1(c2cn(Cc3ccccc3)c3ccccc23)Nc2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate?
The InChIKey is ADBMICFFTOGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c1-31-24(30)25(23(29)19-12-11-17(26)13-21(19)27-25)20-15-28(14-16-7-3-2-4-8-16)22-10-6-5-9-18(20)22/h2-13,15,27H,14H2,1H3.
What are the key properties of methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate?
methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 155482469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).