3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid

C25H26N2O3 — CID 21243240

IUPAC3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(CCCCN3CCC4=C(C3)C(O)c3ccccc34)c12
InChIInChI=1S/C25H26N2O3/c28-24-19-8-2-1-7-17(19)18-11-13-27(15-21(18)24)12-4-3-6-16-14-26-22-10-5-9-20(23(16)22)25(29)30/h1-2,5,7-10,14,24,26,28H,3-4,6,11-13,15H2,(H,29,30)
InChIKeyLDZXGUOZSBDFTL-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.40
Rot. Bonds6

About 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid

3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid (PubChem CID 21243240) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
PubChem CID21243240
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]cc(CCCCN3CCC4=C(C3)C(O)c3ccccc34)c12
InChIInChI=1S/C25H26N2O3/c28-24-19-8-2-1-7-17(19)18-11-13-27(15-21(18)24)12-4-3-6-16-14-26-22-10-5-9-20(23(16)22)25(29)30/h1-2,5,7-10,14,24,26,28H,3-4,6,11-13,15H2,(H,29,30)
InChIKeyLDZXGUOZSBDFTL-UHFFFAOYSA-N
XLogP4.40
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The IUPAC name of 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid (CID 21243240) is 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid is O=C(O)c1cccc2[nH]cc(CCCCN3CCC4=C(C3)C(O)c3ccccc34)c12.
What is the InChIKey of 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
The InChIKey is LDZXGUOZSBDFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-24-19-8-2-1-7-17(19)18-11-13-27(15-21(18)24)12-4-3-6-16-14-26-22-10-5-9-20(23(16)22)25(29)30/h1-2,5,7-10,14,24,26,28H,3-4,6,11-13,15H2,(H,29,30).
What are the key properties of 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid?
3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-hydroxy-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 21243240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).