3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid

C26H21FN2O2 — CID 25172989

IUPAC3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid
SMILESCc1[nH]c2ccc3c(c(-c4ccccc4F)c(C(=O)O)n3Cc3ccccc3)c2c1C
InChIInChI=1S/C26H21FN2O2/c1-15-16(2)28-20-12-13-21-24(22(15)20)23(18-10-6-7-11-19(18)27)25(26(30)31)29(21)14-17-8-4-3-5-9-17/h3-13,28H,14H2,1-2H3,(H,30,31)
InChIKeyOTEJQSASEQXMTC-UHFFFAOYSA-N
MW412.46 g/mol
LogP6.29
Rot. Bonds4

About 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid

3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid (PubChem CID 25172989) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid
PubChem CID25172989
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid
SMILESCc1[nH]c2ccc3c(c(-c4ccccc4F)c(C(=O)O)n3Cc3ccccc3)c2c1C
InChIInChI=1S/C26H21FN2O2/c1-15-16(2)28-20-12-13-21-24(22(15)20)23(18-10-6-7-11-19(18)27)25(26(30)31)29(21)14-17-8-4-3-5-9-17/h3-13,28H,14H2,1-2H3,(H,30,31)
InChIKeyOTEJQSASEQXMTC-UHFFFAOYSA-N
XLogP6.29
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The IUPAC name of 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid (CID 25172989) is 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid is Cc1[nH]c2ccc3c(c(-c4ccccc4F)c(C(=O)O)n3Cc3ccccc3)c2c1C.
What is the InChIKey of 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The InChIKey is OTEJQSASEQXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-15-16(2)28-20-12-13-21-24(22(15)20)23(18-10-6-7-11-19(18)27)25(26(30)31)29(21)14-17-8-4-3-5-9-17/h3-13,28H,14H2,1-2H3,(H,30,31).
What are the key properties of 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid?
3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-fluorophenyl)-7,8-dimethyl-6H-pyrrolo[3,2-e]indole-2-carboxylic acid is sourced from PubChem (CID 25172989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).