2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one

C22H22N4O2 — CID 135878040

IUPAC2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22N4O2/c1-13-20(15-8-4-6-10-17(15)23-13)21(27)14(2)26(3)12-19-24-18-11-7-5-9-16(18)22(28)25-19/h4-11,14,23H,12H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyTUAWXZVHNCDKFF-AWEZNQCLSA-N
MW374.44 g/mol
LogP3.42
Rot. Bonds5

About 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one

2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135878040) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135878040
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22N4O2/c1-13-20(15-8-4-6-10-17(15)23-13)21(27)14(2)26(3)12-19-24-18-11-7-5-9-16(18)22(28)25-19/h4-11,14,23H,12H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyTUAWXZVHNCDKFF-AWEZNQCLSA-N
XLogP3.42
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylacetamide
CID 137287040
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-one
CID 9434127
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[[methyl-[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 136688103
(2R)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920487
(2S)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920488
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 135927450
2-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoylamino]thiophene-3-carboxamide
CID 135959612
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one (CID 135878040) is 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is TUAWXZVHNCDKFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-20(15-8-4-6-10-17(15)23-13)21(27)14(2)26(3)12-19-24-18-11-7-5-9-16(18)22(28)25-19/h4-11,14,23H,12H2,1-3H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one?
2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 374.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135878040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).