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

C22H21ClN4O4 — CID 30849037

IUPACN-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)cnc3c2cc1OC
InChIInChI=1S/C22H21ClN4O4/c1-30-17-9-15-16(10-18(17)31-2)26-21-20(15)25-12-27(22(21)29)7-6-19(28)24-11-13-4-3-5-14(23)8-13/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,24,28)
InChIKeyZWPUDZZTLWZNCY-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.25
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 30849037) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID30849037
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)cnc3c2cc1OC
InChIInChI=1S/C22H21ClN4O4/c1-30-17-9-15-16(10-18(17)31-2)26-21-20(15)25-12-27(22(21)29)7-6-19(28)24-11-13-4-3-5-14(23)8-13/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,24,28)
InChIKeyZWPUDZZTLWZNCY-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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 30849037) is N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-[(3-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)NCc4cccc(Cl)c4)cnc3c2cc1OC.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is ZWPUDZZTLWZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-30-17-9-15-16(10-18(17)31-2)26-21-20(15)25-12-27(22(21)29)7-6-19(28)24-11-13-4-3-5-14(23)8-13/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,24,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-[(3-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-[(3-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 30849037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).