2-undecyl-1H-indole-7-carboxylic acid

C20H29NO2 — CID 12797255

IUPAC2-undecyl-1H-indole-7-carboxylic acid
SMILESCCCCCCCCCCCc1cc2cccc(C(=O)O)c2[nH]1
InChIInChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-15-16-12-11-14-18(20(22)23)19(16)21-17/h11-12,14-15,21H,2-10,13H2,1H3,(H,22,23)
InChIKeyUOAHWOTZCMEACR-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.94
Rot. Bonds11

About 2-undecyl-1H-indole-7-carboxylic acid

2-undecyl-1H-indole-7-carboxylic acid (PubChem CID 12797255) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-undecyl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2-undecyl-1H-indole-7-carboxylic acid
PubChem CID12797255
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-undecyl-1H-indole-7-carboxylic acid
SMILESCCCCCCCCCCCc1cc2cccc(C(=O)O)c2[nH]1
InChIInChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-15-16-12-11-14-18(20(22)23)19(16)21-17/h11-12,14-15,21H,2-10,13H2,1H3,(H,22,23)
InChIKeyUOAHWOTZCMEACR-UHFFFAOYSA-N
XLogP5.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
3-heptyl-2-hydroxybenzoic acid
CID 67845198
decane;phthalic acid
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2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-amino-3-decylbenzoic acid
CID 118902812
CID 159889030
CID 159889030
azane;2-octylbenzoic acid
CID 70171834

Frequently Asked Questions

What is the IUPAC name of 2-undecyl-1H-indole-7-carboxylic acid?
The IUPAC name of 2-undecyl-1H-indole-7-carboxylic acid (CID 12797255) is 2-undecyl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2-undecyl-1H-indole-7-carboxylic acid?
The canonical SMILES for 2-undecyl-1H-indole-7-carboxylic acid is CCCCCCCCCCCc1cc2cccc(C(=O)O)c2[nH]1.
What is the InChIKey of 2-undecyl-1H-indole-7-carboxylic acid?
The InChIKey is UOAHWOTZCMEACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-15-16-12-11-14-18(20(22)23)19(16)21-17/h11-12,14-15,21H,2-10,13H2,1H3,(H,22,23).
What are the key properties of 2-undecyl-1H-indole-7-carboxylic acid?
2-undecyl-1H-indole-7-carboxylic acid has a molecular weight of 315.46 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 12797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).