3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid

C17H21NO2 — CID 82502021

IUPAC3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)c1c(n2CCC(=O)O)CCCC1
InChIInChI=1S/C17H21NO2/c1-11-9-12(2)17-14(10-11)13-5-3-4-6-15(13)18(17)8-7-16(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyVVGWPFGMMAZFCP-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.61
Rot. Bonds3

About 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid

3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid (PubChem CID 82502021) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
PubChem CID82502021
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)c1c(n2CCC(=O)O)CCCC1
InChIInChI=1S/C17H21NO2/c1-11-9-12(2)17-14(10-11)13-5-3-4-6-15(13)18(17)8-7-16(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyVVGWPFGMMAZFCP-UHFFFAOYSA-N
XLogP3.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid (CID 82502021) is 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid is Cc1cc(C)c2c(c1)c1c(n2CCC(=O)O)CCCC1.
What is the InChIKey of 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid?
The InChIKey is VVGWPFGMMAZFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-9-12(2)17-14(10-11)13-5-3-4-6-15(13)18(17)8-7-16(19)20/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid?
3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid is sourced from PubChem (CID 82502021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).