3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride

C22H28ClN3O2 — CID 137356805

IUPAC3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C3CC3)ncc12.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-26-21-11-16-17-14-23-18(15-5-6-15)12-19(17)24-20(16)13-22(21)27-10-4-9-25-7-2-3-8-25;/h11-15,24H,2-10H2,1H3;1H
InChIKeyWPFIQCOHPBVKBA-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.89
Rot. Bonds7

About 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride

3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 137356805) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride
PubChem CID137356805
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride
SMILESCOc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C3CC3)ncc12.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-26-21-11-16-17-14-23-18(15-5-6-15)12-19(17)24-20(16)13-22(21)27-10-4-9-25-7-2-3-8-25;/h11-15,24H,2-10H2,1H3;1H
InChIKeyWPFIQCOHPBVKBA-UHFFFAOYSA-N
XLogP4.89
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrimido[5,4-b]indole
CID 137356427
4-cyclopentyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356172
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-10H-acridin-9-one
CID 130345698
1-fluoro-8-methoxy-3-methyl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 166723373
8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2-(trifluoromethyl)-1H-quinolin-4-one
CID 118607473
4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
8-methoxy-3-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole
CID 137356653
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
1-(cyclopenten-1-yl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356310
6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-quinolin-4-one
CID 129246462

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride (CID 137356805) is 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride is COc1cc2c(cc1OCCCN1CCCC1)[nH]c1cc(C3CC3)ncc12.Cl.
What is the InChIKey of 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is WPFIQCOHPBVKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-26-21-11-16-17-14-23-18(15-5-6-15)12-19(17)24-20(16)13-22(21)27-10-4-9-25-7-2-3-8-25;/h11-15,24H,2-10H2,1H3;1H.
What are the key properties of 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride?
3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 137356805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).