3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C37H30F2N2O3 — CID 176772014

IUPAC3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2ccccc2F)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C37H30F2N2O3/c38-28-11-9-25(10-12-28)24-7-5-23(6-8-24)19-41-16-13-26-17-27(29-3-1-2-4-31(29)39)18-30(32(26)41)33(42)40-37(14-15-37)36-20-35(21-36,22-36)34(43)44/h1-13,16-18H,14-15,19-22H2,(H,40,42)(H,43,44)
InChIKeyMUCHMLCBHQQDBW-UHFFFAOYSA-N
MW588.65 g/mol
LogP7.82
Rot. Bonds8

About 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176772014) has the molecular formula C37H30F2N2O3 and a molecular weight of 588.65 g/mol. Its IUPAC name is 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID176772014
Molecular FormulaC37H30F2N2O3
Molecular Weight588.65 g/mol
Exact Mass588.22
IUPAC Name3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2ccccc2F)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12
InChIInChI=1S/C37H30F2N2O3/c38-28-11-9-25(10-12-28)24-7-5-23(6-8-24)19-41-16-13-26-17-27(29-3-1-2-4-31(29)39)18-30(32(26)41)33(42)40-37(14-15-37)36-20-35(21-36,22-36)34(43)44/h1-13,16-18H,14-15,19-22H2,(H,40,42)(H,43,44)
InChIKeyMUCHMLCBHQQDBW-UHFFFAOYSA-N
XLogP7.82
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176772014) is 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2ccccc2F)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12.
What is the InChIKey of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is MUCHMLCBHQQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F2N2O3/c38-28-11-9-25(10-12-28)24-7-5-23(6-8-24)19-41-16-13-26-17-27(29-3-1-2-4-31(29)39)18-30(32(26)41)33(42)40-37(14-15-37)36-20-35(21-36,22-36)34(43)44/h1-13,16-18H,14-15,19-22H2,(H,40,42)(H,43,44).
What are the key properties of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 588.65 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176772014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).