3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid

C25H28N2O3 — CID 67883250

IUPAC3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccccc1C1=CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H28N2O3/c1-30-24-8-3-2-7-21(24)18-11-14-27(15-12-18)13-5-4-6-20-17-26-23-10-9-19(25(28)29)16-22(20)23/h2-3,7-11,16-17,26H,4-6,12-15H2,1H3,(H,28,29)
InChIKeyRPQOCDDZINOHTG-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.99
Rot. Bonds8

About 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 67883250) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID67883250
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccccc1C1=CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H28N2O3/c1-30-24-8-3-2-7-21(24)18-11-14-27(15-12-18)13-5-4-6-20-17-26-23-10-9-19(25(28)29)16-22(20)23/h2-3,7-11,16-17,26H,4-6,12-15H2,1H3,(H,28,29)
InChIKeyRPQOCDDZINOHTG-UHFFFAOYSA-N
XLogP4.99
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(5-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxamide
CID 21469442
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 21243328
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
2-[1-[4-(5-methoxy-1H-indol-3-yl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
CID 67713328
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883226
2-[[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl]oxycarbonylamino]ethyl benzoate
CID 70364316

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 67883250) is 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid is COc1ccccc1C1=CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is RPQOCDDZINOHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-24-8-3-2-7-21(24)18-11-14-27(15-12-18)13-5-4-6-20-17-26-23-10-9-19(25(28)29)16-22(20)23/h2-3,7-11,16-17,26H,4-6,12-15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67883250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).