1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid

C22H19FN2O3 — CID 53208412

IUPAC1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccco2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27)
InChIKeyITMFUFATXZPEIZ-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.41
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208412) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID53208412
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2ccco2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27)
InChIKeyITMFUFATXZPEIZ-UHFFFAOYSA-N
XLogP4.41
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208575
5-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688256
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
6-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)furo[2,3-b]pyrrole-5-carboxamide
CID 42797139

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 53208412) is 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCc2ccco2)c2ccccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is ITMFUFATXZPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).