[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate

C27H29ClF2N3O7PS — CID 25019833

IUPAC[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O
InChIInChI=1S/C27H29ClF2N3O7PS/c1-2-33(27(29,30)16-40-41(34,35)36)11-4-12-39-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)42(37,38)19-7-8-19/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,31,32)(H2,34,35,36)
InChIKeyBALMSFIIAYBTFX-UHFFFAOYSA-N
MW644.03 g/mol
LogP5.77
Rot. Bonds13

About [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate

[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 25019833) has the molecular formula C27H29ClF2N3O7PS and a molecular weight of 644.03 g/mol. Its IUPAC name is [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
PubChem CID25019833
Molecular FormulaC27H29ClF2N3O7PS
Molecular Weight644.03 g/mol
Exact Mass643.11
IUPAC Name[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O
InChIInChI=1S/C27H29ClF2N3O7PS/c1-2-33(27(29,30)16-40-41(34,35)36)11-4-12-39-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)42(37,38)19-7-8-19/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,31,32)(H2,34,35,36)
InChIKeyBALMSFIIAYBTFX-UHFFFAOYSA-N
XLogP5.77
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?
The IUPAC name of [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (CID 25019833) is [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?
The canonical SMILES for [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O.
What is the InChIKey of [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?
The InChIKey is BALMSFIIAYBTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O7PS/c1-2-33(27(29,30)16-40-41(34,35)36)11-4-12-39-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)42(37,38)19-7-8-19/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,31,32)(H2,34,35,36).
What are the key properties of [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?
[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 644.03 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 25019833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).