methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate

C24H26ClNO4 — CID 22627302

IUPACmethyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)COCC)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClNO4/c1-4-8-20-23(22(27)15-30-5-2)18-12-11-16(24(28)29-3)13-21(18)26(20)14-17-9-6-7-10-19(17)25/h6-7,9-13H,4-5,8,14-15H2,1-3H3
InChIKeyZXBKLAMBLHKYBM-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.30
Rot. Bonds9

About methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate (PubChem CID 22627302) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
PubChem CID22627302
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)COCC)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClNO4/c1-4-8-20-23(22(27)15-30-5-2)18-12-11-16(24(28)29-3)13-21(18)26(20)14-17-9-6-7-10-19(17)25/h6-7,9-13H,4-5,8,14-15H2,1-3H3
InChIKeyZXBKLAMBLHKYBM-UHFFFAOYSA-N
XLogP5.30
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
1-[(2-chlorophenyl)methyl]-3-(morpholine-4-carbonyl)-2-propylindole-6-carboxamide
CID 22627368
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
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
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
3-(2-methylpropanoyl)-1-[(2-phenylphenyl)methyl]-2-propylindole-6-carboxamide
CID 22627505

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate (CID 22627302) is methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate is CCCc1c(C(=O)COCC)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate?
The InChIKey is ZXBKLAMBLHKYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-4-8-20-23(22(27)15-30-5-2)18-12-11-16(24(28)29-3)13-21(18)26(20)14-17-9-6-7-10-19(17)25/h6-7,9-13H,4-5,8,14-15H2,1-3H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate is sourced from PubChem (CID 22627302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).