1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid

C27H27FN2O2 — CID 53207174

IUPAC1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C27H27FN2O2/c1-19(15-16-20-9-3-2-4-10-20)29-17-23-22-12-6-8-14-25(22)30(26(23)27(31)32)18-21-11-5-7-13-24(21)28/h2-14,19,29H,15-18H2,1H3,(H,31,32)
InChIKeyAPMAQJBLTMWPQU-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.64
Rot. Bonds9

About 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207174) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
PubChem CID53207174
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C27H27FN2O2/c1-19(15-16-20-9-3-2-4-10-20)29-17-23-22-12-6-8-14-25(22)30(26(23)27(31)32)18-21-11-5-7-13-24(21)28/h2-14,19,29H,15-18H2,1H3,(H,31,32)
InChIKeyAPMAQJBLTMWPQU-UHFFFAOYSA-N
XLogP5.64
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid (CID 53207174) is 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid is CC(CCc1ccccc1)NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
The InChIKey is APMAQJBLTMWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-19(15-16-20-9-3-2-4-10-20)29-17-23-22-12-6-8-14-25(22)30(26(23)27(31)32)18-21-11-5-7-13-24(21)28/h2-14,19,29H,15-18H2,1H3,(H,31,32).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid has a molecular weight of 430.52 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).