3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid

C19H13F2NO2 — CID 166154487

IUPAC3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(c1-c1ccc(F)c(F)c1)CCc1ccccc1-2
InChIInChI=1S/C19H13F2NO2/c20-14-8-6-11(9-15(14)21)16-13-7-5-10-3-1-2-4-12(10)17(13)22-18(16)19(23)24/h1-4,6,8-9,22H,5,7H2,(H,23,24)
InChIKeySEHDSJKPTWMADO-UHFFFAOYSA-N
MW325.31 g/mol
LogP4.42
Rot. Bonds2

About 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid

3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid (PubChem CID 166154487) has the molecular formula C19H13F2NO2 and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
PubChem CID166154487
Molecular FormulaC19H13F2NO2
Molecular Weight325.31 g/mol
Exact Mass325.09
IUPAC Name3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(c1-c1ccc(F)c(F)c1)CCc1ccccc1-2
InChIInChI=1S/C19H13F2NO2/c20-14-8-6-11(9-15(14)21)16-13-7-5-10-3-1-2-4-12(10)17(13)22-18(16)19(23)24/h1-4,6,8-9,22H,5,7H2,(H,23,24)
InChIKeySEHDSJKPTWMADO-UHFFFAOYSA-N
XLogP4.42
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid (CID 166154487) is 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid is O=C(O)c1[nH]c2c(c1-c1ccc(F)c(F)c1)CCc1ccccc1-2.
What is the InChIKey of 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid?
The InChIKey is SEHDSJKPTWMADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO2/c20-14-8-6-11(9-15(14)21)16-13-7-5-10-3-1-2-4-12(10)17(13)22-18(16)19(23)24/h1-4,6,8-9,22H,5,7H2,(H,23,24).
What are the key properties of 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid?
3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid is sourced from PubChem (CID 166154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).