5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid

C21H17NO3 — CID 917086

IUPAC5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C21H17NO3/c1-13-19(21(23)24)17-12-18(25-2)15-10-6-7-11-16(15)20(17)22(13)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)
InChIKeyPKTLXGAGORPEHN-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.80
Rot. Bonds3

About 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid

5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid (PubChem CID 917086) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid
PubChem CID917086
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(-c3ccccc3)c2c2ccccc12
InChIInChI=1S/C21H17NO3/c1-13-19(21(23)24)17-12-18(25-2)15-10-6-7-11-16(15)20(17)22(13)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)
InChIKeyPKTLXGAGORPEHN-UHFFFAOYSA-N
XLogP4.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid?
The IUPAC name of 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid (CID 917086) is 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid?
The canonical SMILES for 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid is COc1cc2c(C(=O)O)c(C)n(-c3ccccc3)c2c2ccccc12.
What is the InChIKey of 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid?
The InChIKey is PKTLXGAGORPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-19(21(23)24)17-12-18(25-2)15-10-6-7-11-16(15)20(17)22(13)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24).
What are the key properties of 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid?
5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylic acid is sourced from PubChem (CID 917086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).