N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

C29H28N4O5 — CID 15988163

IUPACN-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1OC
InChIInChI=1S/C29H28N4O5/c1-17-7-6-8-20(13-17)33-28(35)27-26(21-14-18(2)9-11-22(21)31(27)3)32(29(33)36)16-25(34)30-19-10-12-23(37-4)24(15-19)38-5/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyFBCHZPGZSJJGLY-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.92
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (PubChem CID 15988163) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
PubChem CID15988163
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1OC
InChIInChI=1S/C29H28N4O5/c1-17-7-6-8-20(13-17)33-28(35)27-26(21-14-18(2)9-11-22(21)31(27)3)32(29(33)36)16-25(34)30-19-10-12-23(37-4)24(15-19)38-5/h6-15H,16H2,1-5H3,(H,30,34)
InChIKeyFBCHZPGZSJJGLY-UHFFFAOYSA-N
XLogP3.92
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (CID 15988163) is N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The InChIKey is FBCHZPGZSJJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-17-7-6-8-20(13-17)33-28(35)27-26(21-14-18(2)9-11-22(21)31(27)3)32(29(33)36)16-25(34)30-19-10-12-23(37-4)24(15-19)38-5/h6-15H,16H2,1-5H3,(H,30,34).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide has a molecular weight of 512.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is sourced from PubChem (CID 15988163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).