2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine

C17H21ClN4O — CID 10496846

IUPAC2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1c2ccc(OC)cc2c2c(Cl)ncnc21
InChIInChI=1S/C17H21ClN4O/c1-4-21(5-2)8-9-22-14-7-6-12(23-3)10-13(14)15-16(18)19-11-20-17(15)22/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyBZWRNOLEJYEGCW-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine

2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine (PubChem CID 10496846) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine
PubChem CID10496846
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1c2ccc(OC)cc2c2c(Cl)ncnc21
InChIInChI=1S/C17H21ClN4O/c1-4-21(5-2)8-9-22-14-7-6-12(23-3)10-13(14)15-16(18)19-11-20-17(15)22/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyBZWRNOLEJYEGCW-UHFFFAOYSA-N
XLogP3.59
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine (CID 10496846) is 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine is CCN(CC)CCn1c2ccc(OC)cc2c2c(Cl)ncnc21.
What is the InChIKey of 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine?
The InChIKey is BZWRNOLEJYEGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-4-21(5-2)8-9-22-14-7-6-12(23-3)10-13(14)15-16(18)19-11-20-17(15)22/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine?
2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine has a molecular weight of 332.84 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methoxypyrimido[4,5-b]indol-9-yl)-N,N-diethylethanamine is sourced from PubChem (CID 10496846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).