(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

C21H22N4O3 — CID 95064601

IUPAC(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](Cc1ccco1)NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H22N4O3/c1-13(11-15-7-6-10-28-15)23-20(26)14(2)25-18-9-5-4-8-16(18)17-12-22-24(3)21(27)19(17)25/h4-10,12-14H,11H2,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyXZWJYRSZXAXQJJ-KBPBESRZSA-N
MW378.43 g/mol
LogP2.79
Rot. Bonds5

About (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 95064601) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
PubChem CID95064601
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](Cc1ccco1)NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C21H22N4O3/c1-13(11-15-7-6-10-28-15)23-20(26)14(2)25-18-9-5-4-8-16(18)17-12-22-24(3)21(27)19(17)25/h4-10,12-14H,11H2,1-3H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyXZWJYRSZXAXQJJ-KBPBESRZSA-N
XLogP2.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055052
N-[1-(furan-2-yl)propan-2-yl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024441
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 95064644
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064642
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059320
3-methyl-5-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridazino[4,5-b]indol-4-one
CID 6623617

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (CID 95064601) is (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is C[C@@H](Cc1ccco1)NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The InChIKey is XZWJYRSZXAXQJJ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(11-15-7-6-10-28-15)23-20(26)14(2)25-18-9-5-4-8-16(18)17-12-22-24(3)21(27)19(17)25/h4-10,12-14H,11H2,1-3H3,(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 95064601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).