methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate

C23H24ClNO3 — CID 22627324

IUPACmethyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
SMILESCCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClNO3/c1-5-19-21(22(26)14(2)3)17-11-10-15(23(27)28-4)12-20(17)25(19)13-16-8-6-7-9-18(16)24/h6-12,14H,5,13H2,1-4H3
InChIKeyZCPWRPCSBYZQLW-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.53
Rot. Bonds6

About methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate (PubChem CID 22627324) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
PubChem CID22627324
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
SMILESCCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClNO3/c1-5-19-21(22(26)14(2)3)17-11-10-15(23(27)28-4)12-20(17)25(19)13-16-8-6-7-9-18(16)24/h6-12,14H,5,13H2,1-4H3
InChIKeyZCPWRPCSBYZQLW-UHFFFAOYSA-N
XLogP5.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
CID 22627524
3-(2-methylpropanoyl)-1-[(2-phenylphenyl)methyl]-2-propylindole-6-carboxamide
CID 22627505
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380621
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate (CID 22627324) is methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate is CCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate?
The InChIKey is ZCPWRPCSBYZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-5-19-21(22(26)14(2)3)17-11-10-15(23(27)28-4)12-20(17)25(19)13-16-8-6-7-9-18(16)24/h6-12,14H,5,13H2,1-4H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate is sourced from PubChem (CID 22627324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).