N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

C30H30N4O4 — CID 15988090

IUPACN-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIInChI=1S/C30H30N4O4/c1-5-32(18-21-11-7-6-8-12-21)26(35)19-33-27-24-17-23(38-4)14-15-25(24)31(3)28(27)29(36)34(30(33)37)22-13-9-10-20(2)16-22/h6-17H,5,18-19H2,1-4H3
InChIKeyRNNMHOSEECZXHA-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.01
Rot. Bonds7

About N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide

N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (PubChem CID 15988090) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
PubChem CID15988090
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC NameN-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIInChI=1S/C30H30N4O4/c1-5-32(18-21-11-7-6-8-12-21)26(35)19-33-27-24-17-23(38-4)14-15-25(24)31(3)28(27)29(36)34(30(33)37)22-13-9-10-20(2)16-22/h6-17H,5,18-19H2,1-4H3
InChIKeyRNNMHOSEECZXHA-UHFFFAOYSA-N
XLogP4.01
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide (CID 15988090) is N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2c1c1cc(OC)ccc1n2C.
What is the InChIKey of N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
The InChIKey is RNNMHOSEECZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-5-32(18-21-11-7-6-8-12-21)26(35)19-33-27-24-17-23(38-4)14-15-25(24)31(3)28(27)29(36)34(30(33)37)22-13-9-10-20(2)16-22/h6-17H,5,18-19H2,1-4H3.
What are the key properties of N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide?
N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide has a molecular weight of 510.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[8-methoxy-5-methyl-3-(3-methylphenyl)-2,4-dioxopyrimido[5,4-b]indol-1-yl]acetamide is sourced from PubChem (CID 15988090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).