1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid

C31H37NO5 — CID 10744096

IUPAC1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2cccc(/C=C/C(=O)O)c2)c2ccccc12
InChIInChI=1S/C31H37NO5/c1-2-3-4-5-6-7-8-9-10-18-27(33)29-25-16-11-12-17-26(25)32(30(29)31(36)37)22-24-15-13-14-23(21-24)19-20-28(34)35/h11-17,19-21H,2-10,18,22H2,1H3,(H,34,35)(H,36,37)/b20-19+
InChIKeyQIYOCJGRSJVEAP-FMQUCBEESA-N
MW503.64 g/mol
LogP7.59
Rot. Bonds16

About 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid

1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid (PubChem CID 10744096) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid
PubChem CID10744096
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2cccc(/C=C/C(=O)O)c2)c2ccccc12
InChIInChI=1S/C31H37NO5/c1-2-3-4-5-6-7-8-9-10-18-27(33)29-25-16-11-12-17-26(25)32(30(29)31(36)37)22-24-15-13-14-23(21-24)19-20-28(34)35/h11-17,19-21H,2-10,18,22H2,1H3,(H,34,35)(H,36,37)/b20-19+
InChIKeyQIYOCJGRSJVEAP-FMQUCBEESA-N
XLogP7.59
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid?
The IUPAC name of 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid (CID 10744096) is 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid.
What is the SMILES notation for 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid?
The canonical SMILES for 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid is CCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2cccc(/C=C/C(=O)O)c2)c2ccccc12.
What is the InChIKey of 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid?
The InChIKey is QIYOCJGRSJVEAP-FMQUCBEESA-N. The full InChI is InChI=1S/C31H37NO5/c1-2-3-4-5-6-7-8-9-10-18-27(33)29-25-16-11-12-17-26(25)32(30(29)31(36)37)22-24-15-13-14-23(21-24)19-20-28(34)35/h11-17,19-21H,2-10,18,22H2,1H3,(H,34,35)(H,36,37)/b20-19+.
What are the key properties of 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid?
1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-2-carboxyethenyl]phenyl]methyl]-3-dodecanoylindole-2-carboxylic acid is sourced from PubChem (CID 10744096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).