methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate

C24H24ClNO3 — CID 67624107

IUPACmethyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
SMILESC=C(C)c1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H24ClNO3/c1-14(2)22-21(23(27)15(3)4)18-11-10-16(24(28)29-5)12-20(18)26(22)13-17-8-6-7-9-19(17)25/h6-12,15H,1,13H2,2-5H3
InChIKeyOPUNJIPYKSAELM-UHFFFAOYSA-N
MW409.91 g/mol
LogP6.00
Rot. Bonds6

About methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate (PubChem CID 67624107) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
PubChem CID67624107
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
SMILESC=C(C)c1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H24ClNO3/c1-14(2)22-21(23(27)15(3)4)18-11-10-16(24(28)29-5)12-20(18)26(22)13-17-8-6-7-9-19(17)25/h6-12,15H,1,13H2,2-5H3
InChIKeyOPUNJIPYKSAELM-UHFFFAOYSA-N
XLogP6.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate with MolForge

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
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]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
methyl 1-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxylate
CID 21380621
methyl 3-[(2-chlorophenyl)methyl]-2-(1-methoxy-1-oxopropan-2-yl)sulfanyl-4-oxoquinazoline-7-carboxylate
CID 42892364
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
CID 10270421
methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 46624594

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate (CID 67624107) is methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate is C=C(C)c1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate?
The InChIKey is OPUNJIPYKSAELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-14(2)22-21(23(27)15(3)4)18-11-10-16(24(28)29-5)12-20(18)26(22)13-17-8-6-7-9-19(17)25/h6-12,15H,1,13H2,2-5H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 6.00, 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]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate is sourced from PubChem (CID 67624107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).