N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

C22H21ClN4O4 — CID 53028242

IUPACN-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCc4ccccc4Cl)cnc3c2cc1OC
InChIInChI=1S/C22H21ClN4O4/c1-30-17-9-14-16(10-18(17)31-2)26-21-20(14)25-12-27(22(21)29)8-7-19(28)24-11-13-5-3-4-6-15(13)23/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,24,28)
InChIKeyIGAJYSSQTXSPPZ-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.25
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 53028242) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID53028242
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCc4ccccc4Cl)cnc3c2cc1OC
InChIInChI=1S/C22H21ClN4O4/c1-30-17-9-14-16(10-18(17)31-2)26-21-20(14)25-12-27(22(21)29)8-7-19(28)24-11-13-5-3-4-6-15(13)23/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,24,28)
InChIKeyIGAJYSSQTXSPPZ-UHFFFAOYSA-N
XLogP3.25
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide 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 N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 53028242) is N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is COc1cc2[nH]c3c(=O)n(CCC(=O)NCc4ccccc4Cl)cnc3c2cc1OC.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is IGAJYSSQTXSPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-30-17-9-14-16(10-18(17)31-2)26-21-20(14)25-12-27(22(21)29)8-7-19(28)24-11-13-5-3-4-6-15(13)23/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,24,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 440.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 53028242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).