1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C23H18ClN6O2+ — CID 123797352

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1nc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H17ClN6O2/c24-23-28-21-19(25-10-26-21)22(29-23)30-8-7-14-13-3-1-2-4-15(13)27-18(14)20(30)12-5-6-16-17(9-12)32-11-31-16/h1-6,9-10,20,27H,7-8,11H2,(H,25,26,28,29)/p+1
InChIKeyCIVMEHHYKXNESQ-UHFFFAOYSA-O
MW445.89 g/mol
LogP3.79
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 123797352) has the molecular formula C23H18ClN6O2+ and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID123797352
Molecular FormulaC23H18ClN6O2+
Molecular Weight445.89 g/mol
Exact Mass445.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1nc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c2[nH]c[nH+]c2n1
InChIInChI=1S/C23H17ClN6O2/c24-23-28-21-19(25-10-26-21)22(29-23)30-8-7-14-13-3-1-2-4-15(13)27-18(14)20(30)12-5-6-16-17(9-12)32-11-31-16/h1-6,9-10,20,27H,7-8,11H2,(H,25,26,28,29)/p+1
InChIKeyCIVMEHHYKXNESQ-UHFFFAOYSA-O
XLogP3.79
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 10226867
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
3-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11025421

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 123797352) is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1nc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c2[nH]c[nH+]c2n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is CIVMEHHYKXNESQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17ClN6O2/c24-23-28-21-19(25-10-26-21)22(29-23)30-8-7-14-13-3-1-2-4-15(13)27-18(14)20(30)12-5-6-16-17(9-12)32-11-31-16/h1-6,9-10,20,27H,7-8,11H2,(H,25,26,28,29)/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 445.89 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-7H-purin-9-ium-6-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 123797352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).