4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

C22H22ClN5O2 — CID 663955

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
InChIInChI=1S/C22H22ClN5O2/c1-29-18-11-16-17(12-19(18)30-2)26-21-20(16)24-13-25-22(21)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-13,26H,7-10H2,1-2H3
InChIKeyIXYKXDKEYABNAW-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.11
Rot. Bonds4

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole (PubChem CID 663955) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
PubChem CID663955
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
InChIInChI=1S/C22H22ClN5O2/c1-29-18-11-16-17(12-19(18)30-2)26-21-20(16)24-13-25-22(21)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-13,26H,7-10H2,1-2H3
InChIKeyIXYKXDKEYABNAW-UHFFFAOYSA-N
XLogP4.11
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole (CID 663955) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole is COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is IXYKXDKEYABNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-29-18-11-16-17(12-19(18)30-2)26-21-20(16)24-13-25-22(21)28-9-7-27(8-10-28)15-5-3-14(23)4-6-15/h3-6,11-13,26H,7-10H2,1-2H3.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole?
4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 423.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 663955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).