3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H23FN2O4 — CID 177065463

IUPAC3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(F)cc2ccn(Cc3cc4ccccc4o3)c12
InChIInChI=1S/C27H23FN2O4/c28-18-9-17-5-8-30(12-19-10-16-3-1-2-4-21(16)34-19)22(17)20(11-18)23(31)29-27(6-7-27)26-13-25(14-26,15-26)24(32)33/h1-5,8-11H,6-7,12-15H2,(H,29,31)(H,32,33)
InChIKeyWRXIKHRDFAPZTR-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.09
Rot. Bonds6

About 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 177065463) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID177065463
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(F)cc2ccn(Cc3cc4ccccc4o3)c12
InChIInChI=1S/C27H23FN2O4/c28-18-9-17-5-8-30(12-19-10-16-3-1-2-4-21(16)34-19)22(17)20(11-18)23(31)29-27(6-7-27)26-13-25(14-26,15-26)24(32)33/h1-5,8-11H,6-7,12-15H2,(H,29,31)(H,32,33)
InChIKeyWRXIKHRDFAPZTR-UHFFFAOYSA-N
XLogP5.09
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 157022173
3-[1-[[1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155020007
N-cyclopropyl-1-[(6-fluoro-1-benzofuran-2-yl)methyl]indole-7-carboxamide
CID 175071097
1-(1-benzofuran-2-ylmethyl)pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 154658516
[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
CID 87184276
3-[1-[[5-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]indazole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 176771483
2-[(2S,4S)-3-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 170209739
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306605
2-[1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[1-(1,3-benzoxazol-2-ylmethyl)indol-7-yl]ethanone
CID 163580664
N-[1-(1-benzofuran-2-yl)propan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 119104163
1-(1-benzofuran-2-ylmethyl)-3,3-dimethylpiperidine;hydrochloride
CID 57395907

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 177065463) is 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(F)cc2ccn(Cc3cc4ccccc4o3)c12.
What is the InChIKey of 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is WRXIKHRDFAPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c28-18-9-17-5-8-30(12-19-10-16-3-1-2-4-21(16)34-19)22(17)20(11-18)23(31)29-27(6-7-27)26-13-25(14-26,15-26)24(32)33/h1-5,8-11H,6-7,12-15H2,(H,29,31)(H,32,33).
What are the key properties of 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(1-benzofuran-2-ylmethyl)-5-fluoroindole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 177065463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).