1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione

C20H21ClN4O2 — CID 46185920

IUPAC1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)CC1
InChIInChI=1S/C20H21ClN4O2/c1-24-6-8-25(9-7-24)19(27)5-4-18(26)13-2-3-17-15(10-13)16-11-14(21)12-22-20(16)23-17/h2-3,10-12H,4-9H2,1H3,(H,22,23)
InChIKeyUZRYYVOXENDXIQ-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione

1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione (PubChem CID 46185920) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
PubChem CID46185920
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)CC1
InChIInChI=1S/C20H21ClN4O2/c1-24-6-8-25(9-7-24)19(27)5-4-18(26)13-2-3-17-15(10-13)16-11-14(21)12-22-20(16)23-17/h2-3,10-12H,4-9H2,1H3,(H,22,23)
InChIKeyUZRYYVOXENDXIQ-UHFFFAOYSA-N
XLogP3.11
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione 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 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione (CID 46185920) is 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione is CN1CCN(C(=O)CCC(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)CC1.
What is the InChIKey of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is UZRYYVOXENDXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-24-6-8-25(9-7-24)19(27)5-4-18(26)13-2-3-17-15(10-13)16-11-14(21)12-22-20(16)23-17/h2-3,10-12H,4-9H2,1H3,(H,22,23).
What are the key properties of 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 384.87 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 46185920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).