3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid

C16H19NO2 — CID 83984659

IUPAC3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc3c(cc2c1CCC(=O)O)CCCC3
InChIInChI=1S/C16H19NO2/c1-10-13(6-7-16(18)19)14-8-11-4-2-3-5-12(11)9-15(14)17-10/h8-9,17H,2-7H2,1H3,(H,18,19)
InChIKeyIETJTGXVLPUGQY-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.37
Rot. Bonds3

About 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid

3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid (PubChem CID 83984659) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
PubChem CID83984659
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc3c(cc2c1CCC(=O)O)CCCC3
InChIInChI=1S/C16H19NO2/c1-10-13(6-7-16(18)19)14-8-11-4-2-3-5-12(11)9-15(14)17-10/h8-9,17H,2-7H2,1H3,(H,18,19)
InChIKeyIETJTGXVLPUGQY-UHFFFAOYSA-N
XLogP3.37
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
CID 98035044
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82501837
2-methyl-3-(2-methyl-1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propanamide
CID 83984565
3-(2-methyl-6-morpholin-4-yl-1H-indol-3-yl)propanoic acid
CID 139519298
3-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propanoic acid
CID 83984491
2,2,2-trifluoro-N-[(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)methyl]ethanamine
CID 83984744
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
1-(2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83984742
3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
CID 83964250
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid (CID 83984659) is 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid is Cc1[nH]c2cc3c(cc2c1CCC(=O)O)CCCC3.
What is the InChIKey of 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
The InChIKey is IETJTGXVLPUGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-13(6-7-16(18)19)14-8-11-4-2-3-5-12(11)9-15(14)17-10/h8-9,17H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid?
3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid is sourced from PubChem (CID 83984659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).