N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide

C31H38N2O2 — CID 171845773

IUPACN-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
SMILESC=C/C(=C\C(O)=C/C)Cc1c(C)n(C)c2cc(C(=O)N[C@@H](C)c3cccc(CCCC)c3)ccc12
InChIInChI=1S/C31H38N2O2/c1-7-10-12-24-13-11-14-25(17-24)21(4)32-31(35)26-15-16-28-29(22(5)33(6)30(28)20-26)19-23(8-2)18-27(34)9-3/h8-9,11,13-18,20-21,34H,2,7,10,12,19H2,1,3-6H3,(H,32,35)/b23-18+,27-9+/t21-/m0/s1
InChIKeyPAJIVAWMKYTDOH-IFSZQNBOSA-N
MW470.66 g/mol
LogP7.44
Rot. Bonds10

About N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide

N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide (PubChem CID 171845773) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
PubChem CID171845773
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC NameN-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
SMILESC=C/C(=C\C(O)=C/C)Cc1c(C)n(C)c2cc(C(=O)N[C@@H](C)c3cccc(CCCC)c3)ccc12
InChIInChI=1S/C31H38N2O2/c1-7-10-12-24-13-11-14-25(17-24)21(4)32-31(35)26-15-16-28-29(22(5)33(6)30(28)20-26)19-23(8-2)18-27(34)9-3/h8-9,11,13-18,20-21,34H,2,7,10,12,19H2,1,3-6H3,(H,32,35)/b23-18+,27-9+/t21-/m0/s1
InChIKeyPAJIVAWMKYTDOH-IFSZQNBOSA-N
XLogP7.44
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
CID 171845795
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845447
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 171845648
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide?
The IUPAC name of N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide (CID 171845773) is N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide is C=C/C(=C\C(O)=C/C)Cc1c(C)n(C)c2cc(C(=O)N[C@@H](C)c3cccc(CCCC)c3)ccc12.
What is the InChIKey of N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide?
The InChIKey is PAJIVAWMKYTDOH-IFSZQNBOSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-7-10-12-24-13-11-14-25(17-24)21(4)32-31(35)26-15-16-28-29(22(5)33(6)30(28)20-26)19-23(8-2)18-27(34)9-3/h8-9,11,13-18,20-21,34H,2,7,10,12,19H2,1,3-6H3,(H,32,35)/b23-18+,27-9+/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide?
N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide is sourced from PubChem (CID 171845773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).