1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide

C32H33F2N3O2 — CID 10279999

IUPAC1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide
SMILESCCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3cc4ccccc4[nH]3)cc21
InChIInChI=1S/C32H33F2N3O2/c1-2-3-13-37-14-12-22-8-9-24(19-30(22)37)32(39)36-29(17-21-15-25(33)20-26(34)16-21)31(38)11-10-27-18-23-6-4-5-7-28(23)35-27/h4-9,12,14-16,18-20,29,31,35,38H,2-3,10-11,13,17H2,1H3,(H,36,39)
InChIKeyBNEPIANZFSNDPV-UHFFFAOYSA-N
MW529.63 g/mol
LogP6.54
Rot. Bonds11

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide (PubChem CID 10279999) has the molecular formula C32H33F2N3O2 and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide
PubChem CID10279999
Molecular FormulaC32H33F2N3O2
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide
SMILESCCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3cc4ccccc4[nH]3)cc21
InChIInChI=1S/C32H33F2N3O2/c1-2-3-13-37-14-12-22-8-9-24(19-30(22)37)32(39)36-29(17-21-15-25(33)20-26(34)16-21)31(38)11-10-27-18-23-6-4-5-7-28(23)35-27/h4-9,12,14-16,18-20,29,31,35,38H,2-3,10-11,13,17H2,1H3,(H,36,39)
InChIKeyBNEPIANZFSNDPV-UHFFFAOYSA-N
XLogP6.54
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide?
The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide (CID 10279999) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide is CCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3cc4ccccc4[nH]3)cc21.
What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide?
The InChIKey is BNEPIANZFSNDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O2/c1-2-3-13-37-14-12-22-8-9-24(19-30(22)37)32(39)36-29(17-21-15-25(33)20-26(34)16-21)31(38)11-10-27-18-23-6-4-5-7-28(23)35-27/h4-9,12,14-16,18-20,29,31,35,38H,2-3,10-11,13,17H2,1H3,(H,36,39).
What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide?
1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 10279999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).