1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one

C18H18N2O — CID 155138491

IUPAC1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](c2ccccc2)c2[nH]c(C)cc2C[C@@H]1C
InChIInChI=1S/C18H18N2O/c1-4-16(21)20-13(3)11-15-10-12(2)19-17(15)18(20)14-8-6-5-7-9-14/h1,5-10,13,18-19H,11H2,2-3H3/t13-,18-/m0/s1
InChIKeyIEQAEGMNYOWXPP-UGSOOPFHSA-N
MW278.36 g/mol
LogP2.82
Rot. Bonds1

About 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one

1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one (PubChem CID 155138491) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one
PubChem CID155138491
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](c2ccccc2)c2[nH]c(C)cc2C[C@@H]1C
InChIInChI=1S/C18H18N2O/c1-4-16(21)20-13(3)11-15-10-12(2)19-17(15)18(20)14-8-6-5-7-9-14/h1,5-10,13,18-19H,11H2,2-3H3/t13-,18-/m0/s1
InChIKeyIEQAEGMNYOWXPP-UGSOOPFHSA-N
XLogP2.82
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one (CID 155138491) is 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](c2ccccc2)c2[nH]c(C)cc2C[C@@H]1C.
What is the InChIKey of 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
The InChIKey is IEQAEGMNYOWXPP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H18N2O/c1-4-16(21)20-13(3)11-15-10-12(2)19-17(15)18(20)14-8-6-5-7-9-14/h1,5-10,13,18-19H,11H2,2-3H3/t13-,18-/m0/s1.
What are the key properties of 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one?
1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one has a molecular weight of 278.36 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one is sourced from PubChem (CID 155138491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).