(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid

C16H19NO2 — CID 25119501

IUPAC(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid
SMILESCC1=Nc2ccc(C)cc2C1(C)/C=C/CCC(=O)O
InChIInChI=1S/C16H19NO2/c1-11-7-8-14-13(10-11)16(3,12(2)17-14)9-5-4-6-15(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)/b9-5+
InChIKeyWYSRBAMRSFJDLN-WEVVVXLNSA-N
MW257.33 g/mol
LogP3.78
Rot. Bonds4

About (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid

(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid (PubChem CID 25119501) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid
PubChem CID25119501
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid
SMILESCC1=Nc2ccc(C)cc2C1(C)/C=C/CCC(=O)O
InChIInChI=1S/C16H19NO2/c1-11-7-8-14-13(10-11)16(3,12(2)17-14)9-5-4-6-15(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)/b9-5+
InChIKeyWYSRBAMRSFJDLN-WEVVVXLNSA-N
XLogP3.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
2-chloro-3,3,5-trimethylindole
CID 163716557
4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
CID 82079316
2-[6-phosphono-5-(2,3,5-trimethylindol-3-yl)hexyl]propanedioic acid
CID 66725364
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
CID 123925097
2,3-dimethylindole-3-carbaldehyde
CID 174957699
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473
2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid?
The IUPAC name of (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid (CID 25119501) is (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid.
What is the SMILES notation for (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid?
The canonical SMILES for (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid is CC1=Nc2ccc(C)cc2C1(C)/C=C/CCC(=O)O.
What is the InChIKey of (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid?
The InChIKey is WYSRBAMRSFJDLN-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-7-8-14-13(10-11)16(3,12(2)17-14)9-5-4-6-15(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)/b9-5+.
What are the key properties of (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid?
(E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,3,5-trimethylindol-3-yl)pent-4-enoic acid is sourced from PubChem (CID 25119501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).