1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C21H23N3O2 — CID 97072789

IUPAC1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCc1ccccc1[C@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H](C)CO1
InChIInChI=1S/C21H23N3O2/c1-14-6-3-4-7-17(14)19-12-24(15(2)13-26-19)20(25)10-16-11-23-21-18(16)8-5-9-22-21/h3-9,11,15,19H,10,12-13H2,1-2H3,(H,22,23)/t15-,19-/m1/s1
InChIKeyHVJYXWUMDYWYRN-DNVCBOLYSA-N
MW349.43 g/mol
LogP3.40
Rot. Bonds3

About 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 97072789) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID97072789
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCc1ccccc1[C@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H](C)CO1
InChIInChI=1S/C21H23N3O2/c1-14-6-3-4-7-17(14)19-12-24(15(2)13-26-19)20(25)10-16-11-23-21-18(16)8-5-9-22-21/h3-9,11,15,19H,10,12-13H2,1-2H3,(H,22,23)/t15-,19-/m1/s1
InChIKeyHVJYXWUMDYWYRN-DNVCBOLYSA-N
XLogP3.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2R,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]propan-1-one
CID 124596139
2-(cyclopropylamino)-1-[(2R,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 124696734
4-(methylamino)-1-[5-methyl-2-(2-methylphenyl)morpholin-4-yl]butan-1-one
CID 119798504
(3R)-1-[(2R,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-3-pyridin-4-ylbutan-1-one
CID 97007562
3-(2-aminophenyl)-1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]propan-1-one
CID 125120344
(3-chloro-4-pyridinyl)-[(2S,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]methanone
CID 124504814
1-[(2R,5R)-5-methyl-2-phenylmorpholin-4-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 124619460
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 119033097
1-(2-benzyl-5-methylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110644020
2-[4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]morpholin-2-yl]acetic acid
CID 120527820
(2S)-2-amino-1-[(2R,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]butan-1-one
CID 124596152
1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 71920972

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 97072789) is 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is Cc1ccccc1[C@H]1CN(C(=O)Cc2c[nH]c3ncccc23)[C@H](C)CO1.
What is the InChIKey of 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is HVJYXWUMDYWYRN-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-6-3-4-7-17(14)19-12-24(15(2)13-26-19)20(25)10-16-11-23-21-18(16)8-5-9-22-21/h3-9,11,15,19H,10,12-13H2,1-2H3,(H,22,23)/t15-,19-/m1/s1.
What are the key properties of 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 349.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 97072789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).