9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C17H21NO2 — CID 83946769

IUPAC9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCCCn1c2c(c3cc(C(=O)O)ccc31)CCCC2
InChIInChI=1S/C17H21NO2/c1-2-3-10-18-15-7-5-4-6-13(15)14-11-12(17(19)20)8-9-16(14)18/h8-9,11H,2-7,10H2,1H3,(H,19,20)
InChIKeyAGXQWBUJDJGMHJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.02
Rot. Bonds4

About 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 83946769) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID83946769
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCCCn1c2c(c3cc(C(=O)O)ccc31)CCCC2
InChIInChI=1S/C17H21NO2/c1-2-3-10-18-15-7-5-4-6-13(15)14-11-12(17(19)20)8-9-16(14)18/h8-9,11H,2-7,10H2,1H3,(H,19,20)
InChIKeyAGXQWBUJDJGMHJ-UHFFFAOYSA-N
XLogP4.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.02
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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Related Compounds

methyl 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 23938891
4-ethyl-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83946840
(9-butyl-5,6,7,8-tetrahydrocarbazol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 143849927
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83948273
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
3-(6-ethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82502019
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383

Frequently Asked Questions

What is the IUPAC name of 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 83946769) is 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCCCn1c2c(c3cc(C(=O)O)ccc31)CCCC2.
What is the InChIKey of 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is AGXQWBUJDJGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-10-18-15-7-5-4-6-13(15)14-11-12(17(19)20)8-9-16(14)18/h8-9,11H,2-7,10H2,1H3,(H,19,20).
What are the key properties of 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 83946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).