N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

C24H26N4O4 — CID 53028275

IUPACN-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1OCC
InChIInChI=1S/C24H26N4O4/c1-3-31-19-10-9-16(13-20(19)32-4-2)14-25-21(29)11-12-28-15-26-22-17-7-5-6-8-18(17)27-23(22)24(28)30/h5-10,13,15,27H,3-4,11-12,14H2,1-2H3,(H,25,29)
InChIKeyOTUYRGICFWPFHI-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.38
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 53028275) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID53028275
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1OCC
InChIInChI=1S/C24H26N4O4/c1-3-31-19-10-9-16(13-20(19)32-4-2)14-25-21(29)11-12-28-15-26-22-17-7-5-6-8-18(17)27-23(22)24(28)30/h5-10,13,15,27H,3-4,11-12,14H2,1-2H3,(H,25,29)
InChIKeyOTUYRGICFWPFHI-UHFFFAOYSA-N
XLogP3.38
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 45499845
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
CID 53028163
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 51691496
N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028242
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
N-(3,4-dimethoxyphenyl)-2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetamide
CID 18525529
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028186
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 53028275) is N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is CCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4ccccc43)c2=O)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is OTUYRGICFWPFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-31-19-10-9-16(13-20(19)32-4-2)14-25-21(29)11-12-28-15-26-22-17-7-5-6-8-18(17)27-23(22)24(28)30/h5-10,13,15,27H,3-4,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 434.50 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 53028275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).