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

C25H28ClNO3 — CID 10137253

IUPACmethyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)CC(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H28ClNO3/c1-5-8-21-24(23(28)13-16(2)3)19-12-11-17(25(29)30-4)14-22(19)27(21)15-18-9-6-7-10-20(18)26/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3
InChIKeyUVOJNOFSRFWUQD-UHFFFAOYSA-N
MW425.96 g/mol
LogP6.31
Rot. Bonds8

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

methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate (PubChem CID 10137253) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
PubChem CID10137253
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)CC(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H28ClNO3/c1-5-8-21-24(23(28)13-16(2)3)19-12-11-17(25(29)30-4)14-22(19)27(21)15-18-9-6-7-10-20(18)26/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3
InChIKeyUVOJNOFSRFWUQD-UHFFFAOYSA-N
XLogP6.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
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
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
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
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]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate (CID 10137253) is methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate is CCCc1c(C(=O)CC(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccccc1Cl.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate?
The InChIKey is UVOJNOFSRFWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-5-8-21-24(23(28)13-16(2)3)19-12-11-17(25(29)30-4)14-22(19)27(21)15-18-9-6-7-10-20(18)26/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 6.31, 8 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-(3-methylbutanoyl)-2-propylindole-6-carboxylate is sourced from PubChem (CID 10137253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).