1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid

C21H17NO2 — CID 23582813

IUPAC1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
SMILESCc1cccc2ccc(Cn3c(C(=O)O)cc4ccccc43)cc12
InChIInChI=1S/C21H17NO2/c1-14-5-4-7-16-10-9-15(11-18(14)16)13-22-19-8-3-2-6-17(19)12-20(22)21(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyXWKMTHSEAFONNH-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.85
Rot. Bonds3

About 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid

1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid (PubChem CID 23582813) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
PubChem CID23582813
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
SMILESCc1cccc2ccc(Cn3c(C(=O)O)cc4ccccc43)cc12
InChIInChI=1S/C21H17NO2/c1-14-5-4-7-16-10-9-15(11-18(14)16)13-22-19-8-3-2-6-17(19)12-20(22)21(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyXWKMTHSEAFONNH-UHFFFAOYSA-N
XLogP4.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indocate
CID 65776
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
3H-Benzo[e]indole-2-carboxylic acid
CID 354966
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
1-Hydroxy-4-(trifluoromethyl)-6-phenyl-1H-indole-2-carboxylic acid
CID 46893144
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449

Frequently Asked Questions

What is the IUPAC name of 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid (CID 23582813) is 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid is Cc1cccc2ccc(Cn3c(C(=O)O)cc4ccccc43)cc12.
What is the InChIKey of 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid?
The InChIKey is XWKMTHSEAFONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-14-5-4-7-16-10-9-15(11-18(14)16)13-22-19-8-3-2-6-17(19)12-20(22)21(23)24/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid?
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 23582813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).