1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide

C32H36F2N2O2 — CID 25059747

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCCCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H36F2N2O2/c1-4-5-6-10-17-38-25-14-15-26-29(19-25)36(21-23-11-8-7-9-12-23)31(22(2)3)30(26)32(37)35-20-24-13-16-27(33)28(34)18-24/h7-9,11-16,18-19,22H,4-6,10,17,20-21H2,1-3H3,(H,35,37)
InChIKeyLGZFQQBSHRVYOY-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.98
Rot. Bonds12

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide (PubChem CID 25059747) has the molecular formula C32H36F2N2O2 and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
PubChem CID25059747
Molecular FormulaC32H36F2N2O2
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCCCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H36F2N2O2/c1-4-5-6-10-17-38-25-14-15-26-29(19-25)36(21-23-11-8-7-9-12-23)31(22(2)3)30(26)32(37)35-20-24-13-16-27(33)28(34)18-24/h7-9,11-16,18-19,22H,4-6,10,17,20-21H2,1-3H3,(H,35,37)
InChIKeyLGZFQQBSHRVYOY-UHFFFAOYSA-N
XLogP7.98
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
CID 91099234
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropoxy)-2-propan-2-ylindole-3-carboxamide
CID 25059746
1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
CID 58104127
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
CID 59762391
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
CID 59762286
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
CID 72555271
1-benzyl-3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-propan-2-ylindole-3,6-dicarboxamide
CID 69225406
N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 74959745
1-benzyl-6-methoxy-2-propan-2-yl-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 123570891
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)-6-pyrrolidin-1-ylindole-3-carboxamide
CID 59762314
N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
CID 59762429
[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate
CID 59762377

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide (CID 25059747) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide is CCCCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The InChIKey is LGZFQQBSHRVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N2O2/c1-4-5-6-10-17-38-25-14-15-26-29(19-25)36(21-23-11-8-7-9-12-23)31(22(2)3)30(26)32(37)35-20-24-13-16-27(33)28(34)18-24/h7-9,11-16,18-19,22H,4-6,10,17,20-21H2,1-3H3,(H,35,37).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 25059747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).