N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide

C20H17BrN4O2 — CID 53054997

IUPACN-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
SMILESCn1ncc2c3ccccc3n(CC(=O)NCc3cccc(Br)c3)c2c1=O
InChIInChI=1S/C20H17BrN4O2/c1-24-20(27)19-16(11-23-24)15-7-2-3-8-17(15)25(19)12-18(26)22-10-13-5-4-6-14(21)9-13/h2-9,11H,10,12H2,1H3,(H,22,26)
InChIKeyULPFALKNPNZZHY-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.97
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide

N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide (PubChem CID 53054997) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
PubChem CID53054997
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC NameN-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
SMILESCn1ncc2c3ccccc3n(CC(=O)NCc3cccc(Br)c3)c2c1=O
InChIInChI=1S/C20H17BrN4O2/c1-24-20(27)19-16(11-23-24)15-7-2-3-8-17(15)25(19)12-18(26)22-10-13-5-4-6-14(21)9-13/h2-9,11H,10,12H2,1H3,(H,22,26)
InChIKeyULPFALKNPNZZHY-UHFFFAOYSA-N
XLogP2.97
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064642
N-[(2S)-butan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 95059156
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 53054993
N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043934
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
N-cyclohexyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054967
N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001112
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 53054980
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide (CID 53054997) is N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide is Cn1ncc2c3ccccc3n(CC(=O)NCc3cccc(Br)c3)c2c1=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
The InChIKey is ULPFALKNPNZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-24-20(27)19-16(11-23-24)15-7-2-3-8-17(15)25(19)12-18(26)22-10-13-5-4-6-14(21)9-13/h2-9,11H,10,12H2,1H3,(H,22,26).
What are the key properties of N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide?
N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide has a molecular weight of 425.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide is sourced from PubChem (CID 53054997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).