3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite

C28H34ClN4O4PS — CID 143880539

IUPAC3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite
SMILESCNCCN(C)CCOP(O)O.Cc1c(C=O)cc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C22H17ClN2OS.C6H17N2O3P/c1-12-14(11-26)8-18(13-3-2-4-17(7-13)27-16-5-6-16)20-19-9-15(23)10-24-22(19)25-21(12)20;1-7-3-4-8(2)5-6-11-12(9)10/h2-4,7-11,16H,5-6H2,1H3,(H,24,25);7,9-10H,3-6H2,1-2H3
InChIKeyZYGDGYMNDLEEPF-UHFFFAOYSA-N
MW589.10 g/mol
LogP5.78
Rot. Bonds11

About 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite

3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite (PubChem CID 143880539) has the molecular formula C28H34ClN4O4PS and a molecular weight of 589.10 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite.

Molecular Properties

Compound Name3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite
PubChem CID143880539
Molecular FormulaC28H34ClN4O4PS
Molecular Weight589.10 g/mol
Exact Mass588.17
IUPAC Name3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite
SMILESCNCCN(C)CCOP(O)O.Cc1c(C=O)cc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C22H17ClN2OS.C6H17N2O3P/c1-12-14(11-26)8-18(13-3-2-4-17(7-13)27-16-5-6-16)20-19-9-15(23)10-24-22(19)25-21(12)20;1-7-3-4-8(2)5-6-11-12(9)10/h2-4,7-11,16H,5-6H2,1H3,(H,24,25);7,9-10H,3-6H2,1-2H3
InChIKeyZYGDGYMNDLEEPF-UHFFFAOYSA-N
XLogP5.78
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite?
The IUPAC name of 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite (CID 143880539) is 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite?
The canonical SMILES for 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite is CNCCN(C)CCOP(O)O.Cc1c(C=O)cc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite?
The InChIKey is ZYGDGYMNDLEEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS.C6H17N2O3P/c1-12-14(11-26)8-18(13-3-2-4-17(7-13)27-16-5-6-16)20-19-9-15(23)10-24-22(19)25-21(12)20;1-7-3-4-8(2)5-6-11-12(9)10/h2-4,7-11,16H,5-6H2,1H3,(H,24,25);7,9-10H,3-6H2,1-2H3.
What are the key properties of 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite?
3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite has a molecular weight of 589.10 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite is sourced from PubChem (CID 143880539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).