9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C40H33F3N4O2 — CID 18409293

IUPAC9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccccn1
InChIInChI=1S/C40H33F3N4O2/c41-40(42,43)26-45-38(49)39(32-16-5-3-12-27(32)28-13-4-6-17-33(28)39)22-8-10-24-47-25-21-31-35(19-11-20-36(31)47)46-37(48)30-15-2-1-14-29(30)34-18-7-9-23-44-34/h1-7,9,11-21,23,25H,8,10,22,24,26H2,(H,45,49)(H,46,48)
InChIKeyXWHWOZHTHGHYRQ-UHFFFAOYSA-N
MW658.72 g/mol
LogP8.77
Rot. Bonds10

About 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409293) has the molecular formula C40H33F3N4O2 and a molecular weight of 658.72 g/mol. Its IUPAC name is 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409293
Molecular FormulaC40H33F3N4O2
Molecular Weight658.72 g/mol
Exact Mass658.26
IUPAC Name9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccccn1
InChIInChI=1S/C40H33F3N4O2/c41-40(42,43)26-45-38(49)39(32-16-5-3-12-27(32)28-13-4-6-17-33(28)39)22-8-10-24-47-25-21-31-35(19-11-20-36(31)47)46-37(48)30-15-2-1-14-29(30)34-18-7-9-23-44-34/h1-7,9,11-21,23,25H,8,10,22,24,26H2,(H,45,49)(H,46,48)
InChIKeyXWHWOZHTHGHYRQ-UHFFFAOYSA-N
XLogP8.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409293) is 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccccn1.
What is the InChIKey of 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is XWHWOZHTHGHYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N4O2/c41-40(42,43)26-45-38(49)39(32-16-5-3-12-27(32)28-13-4-6-17-33(28)39)22-8-10-24-47-25-21-31-35(19-11-20-36(31)47)46-37(48)30-15-2-1-14-29(30)34-18-7-9-23-44-34/h1-7,9,11-21,23,25H,8,10,22,24,26H2,(H,45,49)(H,46,48).
What are the key properties of 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 658.72 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).