1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine

C31H35F2N3O2 — CID 143832292

IUPAC1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine
SMILESCC(C)NC(=O)c1ccc2c(C=O)c(C(C)C)n(Cc3ccccc3)c2c1.CNCc1ccc(F)c(F)c1
InChIInChI=1S/C23H26N2O2.C8H9F2N/c1-15(2)22-20(14-26)19-11-10-18(23(27)24-16(3)4)12-21(19)25(22)13-17-8-6-5-7-9-17;1-11-5-6-2-3-7(9)8(10)4-6/h5-12,14-16H,13H2,1-4H3,(H,24,27);2-4,11H,5H2,1H3
InChIKeyOPKPUMMUMGLDIM-UHFFFAOYSA-N
MW519.64 g/mol
LogP6.45
Rot. Bonds8

About 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine

1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine (PubChem CID 143832292) has the molecular formula C31H35F2N3O2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine
PubChem CID143832292
Molecular FormulaC31H35F2N3O2
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine
SMILESCC(C)NC(=O)c1ccc2c(C=O)c(C(C)C)n(Cc3ccccc3)c2c1.CNCc1ccc(F)c(F)c1
InChIInChI=1S/C23H26N2O2.C8H9F2N/c1-15(2)22-20(14-26)19-11-10-18(23(27)24-16(3)4)12-21(19)25(22)13-17-8-6-5-7-9-17;1-11-5-6-2-3-7(9)8(10)4-6/h5-12,14-16H,13H2,1-4H3,(H,24,27);2-4,11H,5H2,1H3
InChIKeyOPKPUMMUMGLDIM-UHFFFAOYSA-N
XLogP6.45
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
CID 59762391
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-formyl-5-propan-2-ylimidazole-4-carboxamide
CID 58248489
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
CID 72555271
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropoxy)-2-propan-2-ylindole-3-carboxamide
CID 25059746
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
CID 59762286
1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide
CID 58104119
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
CID 25059747
1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
CID 123903413
3-N-[(3,4-difluorophenyl)methyl]-6-N-(1-hydroxybutan-2-yl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
CID 69228327
3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
CID 69228325
1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
CID 123758839

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine (CID 143832292) is 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine is CC(C)NC(=O)c1ccc2c(C=O)c(C(C)C)n(Cc3ccccc3)c2c1.CNCc1ccc(F)c(F)c1.
What is the InChIKey of 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine?
The InChIKey is OPKPUMMUMGLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C8H9F2N/c1-15(2)22-20(14-26)19-11-10-18(23(27)24-16(3)4)12-21(19)25(22)13-17-8-6-5-7-9-17;1-11-5-6-2-3-7(9)8(10)4-6/h5-12,14-16H,13H2,1-4H3,(H,24,27);2-4,11H,5H2,1H3.
What are the key properties of 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine?
1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine has a molecular weight of 519.64 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-formyl-N,2-di(propan-2-yl)indole-6-carboxamide;1-(3,4-difluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 143832292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).