3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid

C18H18N2O2 — CID 129187516

IUPAC3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid
SMILESCc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C18H18N2O2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3/h4-10,19H,1-3H3,(H,21,22)
InChIKeyPDNWOAFFSFTRDE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.91
Rot. Bonds3

About 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid

3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid (PubChem CID 129187516) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid
PubChem CID129187516
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid
SMILESCc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C18H18N2O2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3/h4-10,19H,1-3H3,(H,21,22)
InChIKeyPDNWOAFFSFTRDE-UHFFFAOYSA-N
XLogP3.91
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid (CID 129187516) is 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid is Cc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid?
The InChIKey is PDNWOAFFSFTRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3/h4-10,19H,1-3H3,(H,21,22).
What are the key properties of 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid?
3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 129187516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).