2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one

C29H27N6O2PS — CID 132599341

IUPAC2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(NP(=S)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(=O)N2CCc3cccnc32)c1
InChIInChI=1S/C29H27N6O2PS/c1-37-23-12-8-10-22(20-23)26(27(32-34-30)29(36)35-19-17-21-11-9-18-31-28(21)35)33-38(39,24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-16,18,20,26-27H,17,19H2,1H3,(H,33,39)
InChIKeyAKFVLHPSXLRUHY-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.03
Rot. Bonds9

About 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one

2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 132599341) has the molecular formula C29H27N6O2PS and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one
PubChem CID132599341
Molecular FormulaC29H27N6O2PS
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Name2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(NP(=S)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(=O)N2CCc3cccnc32)c1
InChIInChI=1S/C29H27N6O2PS/c1-37-23-12-8-10-22(20-23)26(27(32-34-30)29(36)35-19-17-21-11-9-18-31-28(21)35)33-38(39,24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-16,18,20,26-27H,17,19H2,1H3,(H,33,39)
InChIKeyAKFVLHPSXLRUHY-UHFFFAOYSA-N
XLogP5.03
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one (CID 132599341) is 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one is COc1cccc(C(NP(=S)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])C(=O)N2CCc3cccnc32)c1.
What is the InChIKey of 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is AKFVLHPSXLRUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N6O2PS/c1-37-23-12-8-10-22(20-23)26(27(32-34-30)29(36)35-19-17-21-11-9-18-31-28(21)35)33-38(39,24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-16,18,20,26-27H,17,19H2,1H3,(H,33,39).
What are the key properties of 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one?
2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 554.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 132599341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).