4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid

C30H32N2O4 — CID 14626839

IUPAC4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2Cc1ccccc1
InChIInChI=1S/C30H32N2O4/c1-3-4-6-11-29(33)31-25-14-15-27-26(18-25)24(20-32(27)19-21-9-7-5-8-10-21)16-22-12-13-23(30(34)35)17-28(22)36-2/h5,7-10,12-15,17-18,20H,3-4,6,11,16,19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyISWZUPBEBHCZCJ-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.51
Rot. Bonds11

About 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid

4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626839) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626839
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2Cc1ccccc1
InChIInChI=1S/C30H32N2O4/c1-3-4-6-11-29(33)31-25-14-15-27-26(18-25)24(20-32(27)19-21-9-7-5-8-10-21)16-22-12-13-23(30(34)35)17-28(22)36-2/h5,7-10,12-15,17-18,20H,3-4,6,11,16,19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyISWZUPBEBHCZCJ-UHFFFAOYSA-N
XLogP6.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-5-methoxy-2-methylbenzoic acid
CID 57322643
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
N-(5-acetamido-2-methoxyphenyl)-2-(1-benzylindol-3-yl)acetamide
CID 16820622
4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
CID 14708683
4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
CID 14708676
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563
2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626839) is 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid is CCCCCC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2Cc1ccccc1.
What is the InChIKey of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is ISWZUPBEBHCZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-3-4-6-11-29(33)31-25-14-15-27-26(18-25)24(20-32(27)19-21-9-7-5-8-10-21)16-22-12-13-23(30(34)35)17-28(22)36-2/h5,7-10,12-15,17-18,20H,3-4,6,11,16,19H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).