1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid

C21H25N3O5 — CID 175006629

IUPAC1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid
SMILESCOc1cc2c3c(OC)nccc3n(C(=O)O)c2cc1OCCCN1CCCC1
InChIInChI=1S/C21H25N3O5/c1-27-17-12-14-16(13-18(17)29-11-5-10-23-8-3-4-9-23)24(21(25)26)15-6-7-22-20(28-2)19(14)15/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,25,26)
InChIKeyJDPRICABEOLJHU-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.60
Rot. Bonds7

About 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid

1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid (PubChem CID 175006629) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid
PubChem CID175006629
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid
SMILESCOc1cc2c3c(OC)nccc3n(C(=O)O)c2cc1OCCCN1CCCC1
InChIInChI=1S/C21H25N3O5/c1-27-17-12-14-16(13-18(17)29-11-5-10-23-8-3-4-9-23)24(21(25)26)15-6-7-22-20(28-2)19(14)15/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,25,26)
InChIKeyJDPRICABEOLJHU-UHFFFAOYSA-N
XLogP3.60
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate
CID 137356596
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
9-chloro-2-methoxy-7-methyl-3-(3-pyrrolidin-1-ylpropoxy)acridine
CID 130345739
8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
10-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,5]naphthyridine
CID 137479056
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284823
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydrophenanthridine;2,2,2-trifluoroacetic acid
CID 135185236
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid?
The IUPAC name of 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid (CID 175006629) is 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid?
The canonical SMILES for 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid is COc1cc2c3c(OC)nccc3n(C(=O)O)c2cc1OCCCN1CCCC1.
What is the InChIKey of 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid?
The InChIKey is JDPRICABEOLJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-12-14-16(13-18(17)29-11-5-10-23-8-3-4-9-23)24(21(25)26)15-6-7-22-20(28-2)19(14)15/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,25,26).
What are the key properties of 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid?
1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid is sourced from PubChem (CID 175006629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).