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

C21H19BrN4O2 — CID 95064642

IUPAC(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](C(=O)NCc1cccc(Br)c1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H19BrN4O2/c1-13(20(27)23-11-14-6-5-7-15(22)10-14)26-18-9-4-3-8-16(18)17-12-24-25(2)21(28)19(17)26/h3-10,12-13H,11H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyZAQZEEVPXULKBL-ZDUSSCGKSA-N
MW439.31 g/mol
LogP3.53
Rot. Bonds4

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

(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 95064642) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
PubChem CID95064642
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](C(=O)NCc1cccc(Br)c1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H19BrN4O2/c1-13(20(27)23-11-14-6-5-7-15(22)10-14)26-18-9-4-3-8-16(18)17-12-24-25(2)21(28)19(17)26/h3-10,12-13H,11H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyZAQZEEVPXULKBL-ZDUSSCGKSA-N
XLogP3.53
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 95064644
N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054997
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069
(2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059123
N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53043793
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
(2R)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059302
(2R)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064603
(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064601

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The IUPAC name of (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (CID 95064642) is (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The canonical SMILES for (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is C[C@@H](C(=O)NCc1cccc(Br)c1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The InChIKey is ZAQZEEVPXULKBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-13(20(27)23-11-14-6-5-7-15(22)10-14)26-18-9-4-3-8-16(18)17-12-24-25(2)21(28)19(17)26/h3-10,12-13H,11H2,1-2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 439.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 95064642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).