3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid

C20H21FN2O2 — CID 3484461

IUPAC3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C20H21FN2O2/c1-12-5-10-16(20(24)25)17-15(4-2-3-11-22)19(23-18(12)17)13-6-8-14(21)9-7-13/h5-10,23H,2-4,11,22H2,1H3,(H,24,25)
InChIKeyFMODQHGSZQCWET-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.26
Rot. Bonds6

About 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid

3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid (PubChem CID 3484461) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
PubChem CID3484461
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C20H21FN2O2/c1-12-5-10-16(20(24)25)17-15(4-2-3-11-22)19(23-18(12)17)13-6-8-14(21)9-7-13/h5-10,23H,2-4,11,22H2,1H3,(H,24,25)
InChIKeyFMODQHGSZQCWET-UHFFFAOYSA-N
XLogP4.26
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
CID 3538439
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3649814
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945
3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
CID 3383399
3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
CID 3992091
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[4,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175395970
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid (CID 3484461) is 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid is Cc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid?
The InChIKey is FMODQHGSZQCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-12-5-10-16(20(24)25)17-15(4-2-3-11-22)19(23-18(12)17)13-6-8-14(21)9-7-13/h5-10,23H,2-4,11,22H2,1H3,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3484461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).