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

C33H39FN2O2 — CID 91099234

IUPAC1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCCCCCOc1ccc2c(C(=O)NCc3ccc(C)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C33H39FN2O2/c1-5-6-7-11-18-38-27-16-17-28-30(20-27)36(22-25-12-9-8-10-13-25)32(23(2)3)31(28)33(37)35-21-26-15-14-24(4)29(34)19-26/h8-10,12-17,19-20,23H,5-7,11,18,21-22H2,1-4H3,(H,35,37)
InChIKeyPCDCSGUYRBCIGJ-UHFFFAOYSA-N
MW514.69 g/mol
LogP8.15
Rot. Bonds12

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

1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide (PubChem CID 91099234) has the molecular formula C33H39FN2O2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
PubChem CID91099234
Molecular FormulaC33H39FN2O2
Molecular Weight514.69 g/mol
Exact Mass514.30
IUPAC Name1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
SMILESCCCCCCOc1ccc2c(C(=O)NCc3ccc(C)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C33H39FN2O2/c1-5-6-7-11-18-38-27-16-17-28-30(20-27)36(22-25-12-9-8-10-13-25)32(23(2)3)31(28)33(37)35-21-26-15-14-24(4)29(34)19-26/h8-10,12-17,19-20,23H,5-7,11,18,21-22H2,1-4H3,(H,35,37)
InChIKeyPCDCSGUYRBCIGJ-UHFFFAOYSA-N
XLogP8.15
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 58.15
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide (CID 91099234) is 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide is CCCCCCOc1ccc2c(C(=O)NCc3ccc(C)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
The InChIKey is PCDCSGUYRBCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O2/c1-5-6-7-11-18-38-27-16-17-28-30(20-27)36(22-25-12-9-8-10-13-25)32(23(2)3)31(28)33(37)35-21-26-15-14-24(4)29(34)19-26/h8-10,12-17,19-20,23H,5-7,11,18,21-22H2,1-4H3,(H,35,37).
What are the key properties of 1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide?
1-benzyl-N-[(3-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 8.15, 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-fluoro-4-methylphenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide is sourced from PubChem (CID 91099234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).