4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole

C22H20ClN5O2 — CID 3791753

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole
SMILESClc1cccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c12
InChIInChI=1S/C22H20ClN5O2/c23-15-2-1-3-16-19(15)20-21(26-16)22(25-12-24-20)28-8-6-27(7-9-28)11-14-4-5-17-18(10-14)30-13-29-17/h1-5,10,12,26H,6-9,11,13H2
InChIKeyFHKBMNIGOQPYES-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.82
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole (PubChem CID 3791753) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole
PubChem CID3791753
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole
SMILESClc1cccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c12
InChIInChI=1S/C22H20ClN5O2/c23-15-2-1-3-16-19(15)20-21(26-16)22(25-12-24-20)28-8-6-27(7-9-28)11-14-4-5-17-18(10-14)30-13-29-17/h1-5,10,12,26H,6-9,11,13H2
InChIKeyFHKBMNIGOQPYES-UHFFFAOYSA-N
XLogP3.82
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methoxy-5H-pyrimido[5,4-b]indole
CID 663146
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanylpyrimidin-5-amine
CID 19136655
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
CID 24742053
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
CID 1277328
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole (CID 3791753) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole is Clc1cccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c12.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole?
The InChIKey is FHKBMNIGOQPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-15-2-1-3-16-19(15)20-21(26-16)22(25-12-24-20)28-8-6-27(7-9-28)11-14-4-5-17-18(10-14)30-13-29-17/h1-5,10,12,26H,6-9,11,13H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole has a molecular weight of 421.89 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3791753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).