7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

C35H52N2O5 — CID 22739377

IUPAC7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCn1c2c(c3cc(OCC(=O)OC)c(CCCCCC#N)cc31)C(C(=O)O)CCC2
InChIInChI=1S/C35H52N2O5/c1-3-4-5-6-7-8-9-10-11-14-17-23-37-30-21-18-20-28(35(39)40)34(30)29-25-32(42-26-33(38)41-2)27(24-31(29)37)19-15-12-13-16-22-36/h24-25,28H,3-21,23,26H2,1-2H3,(H,39,40)
InChIKeyIRDJTXFKHXVUOR-UHFFFAOYSA-N
MW580.81 g/mol
LogP8.64
Rot. Bonds21

About 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (PubChem CID 22739377) has the molecular formula C35H52N2O5 and a molecular weight of 580.81 g/mol. Its IUPAC name is 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.

Molecular Properties

Compound Name7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
PubChem CID22739377
Molecular FormulaC35H52N2O5
Molecular Weight580.81 g/mol
Exact Mass580.39
IUPAC Name7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCn1c2c(c3cc(OCC(=O)OC)c(CCCCCC#N)cc31)C(C(=O)O)CCC2
InChIInChI=1S/C35H52N2O5/c1-3-4-5-6-7-8-9-10-11-14-17-23-37-30-21-18-20-28(35(39)40)34(30)29-25-32(42-26-33(38)41-2)27(24-31(29)37)19-15-12-13-16-22-36/h24-25,28H,3-21,23,26H2,1-2H3,(H,39,40)
InChIKeyIRDJTXFKHXVUOR-UHFFFAOYSA-N
XLogP8.64
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The IUPAC name of 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (CID 22739377) is 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.
What is the SMILES notation for 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The canonical SMILES for 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is CCCCCCCCCCCCCn1c2c(c3cc(OCC(=O)OC)c(CCCCCC#N)cc31)C(C(=O)O)CCC2.
What is the InChIKey of 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The InChIKey is IRDJTXFKHXVUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O5/c1-3-4-5-6-7-8-9-10-11-14-17-23-37-30-21-18-20-28(35(39)40)34(30)29-25-32(42-26-33(38)41-2)27(24-31(29)37)19-15-12-13-16-22-36/h24-25,28H,3-21,23,26H2,1-2H3,(H,39,40).
What are the key properties of 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid has a molecular weight of 580.81 g/mol, XLogP of 8.64, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-cyanopentyl)-6-(2-methoxy-2-oxoethoxy)-9-tridecyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is sourced from PubChem (CID 22739377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).