1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid

C24H24N2O3 — CID 22627202

IUPAC1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1C#N
InChIInChI=1S/C24H24N2O3/c1-4-7-20-22(23(27)15(2)3)19-11-10-16(24(28)29)12-21(19)26(20)14-18-9-6-5-8-17(18)13-25/h5-6,8-12,15H,4,7,14H2,1-3H3,(H,28,29)
InChIKeyDHKAUGMSEPXRDO-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.05
Rot. Bonds7

About 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid

1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid (PubChem CID 22627202) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
PubChem CID22627202
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1C#N
InChIInChI=1S/C24H24N2O3/c1-4-7-20-22(23(27)15(2)3)19-11-10-16(24(28)29)12-21(19)26(20)14-18-9-6-5-8-17(18)13-25/h5-6,8-12,15H,4,7,14H2,1-3H3,(H,28,29)
InChIKeyDHKAUGMSEPXRDO-UHFFFAOYSA-N
XLogP5.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropanoyl)-1-[(2-phenylphenyl)methyl]-2-propylindole-6-carboxamide
CID 22627505
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
3-(2-methylpropanoyl)-2-propyl-1-(pyridin-2-ylmethyl)indole-6-carboxamide
CID 22627245
3-(2-methylpropanoyl)-1-(1-phenylethyl)-2-propylindole-6-carboxamide
CID 22627332
1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
CID 22627524
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
1-[1-[(4-chloro-2-fluorophenyl)methyl]-2-propylindol-3-yl]-2-methylpropan-1-one
CID 54147653
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
3-(2-methylpropanoyl)-2-propyl-1H-indole-6-carboxylic acid
CID 22627341
1-[(2-chlorophenyl)methyl]-3-(morpholine-4-carbonyl)-2-propylindole-6-carboxamide
CID 22627368

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid (CID 22627202) is 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid is CCCc1c(C(=O)C(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1C#N.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid?
The InChIKey is DHKAUGMSEPXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-7-20-22(23(27)15(2)3)19-11-10-16(24(28)29)12-21(19)26(20)14-18-9-6-5-8-17(18)13-25/h5-6,8-12,15H,4,7,14H2,1-3H3,(H,28,29).
What are the key properties of 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid?
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid is sourced from PubChem (CID 22627202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).