(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate

C19H15ClN2O3S — CID 15420806

IUPAC(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccccc2)c(Cl)nc2[nH]c3ccccc3c12
InChIInChI=1S/C19H15ClN2O3S/c1-26(23,24)25-11-14-16(12-7-3-2-4-8-12)18(20)22-19-17(14)13-9-5-6-10-15(13)21-19/h2-10H,11H2,1H3,(H,21,22)
InChIKeyQYQZOTUSRFBNAS-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.51
Rot. Bonds4

About (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate

(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate (PubChem CID 15420806) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate
PubChem CID15420806
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccccc2)c(Cl)nc2[nH]c3ccccc3c12
InChIInChI=1S/C19H15ClN2O3S/c1-26(23,24)25-11-14-16(12-7-3-2-4-8-12)18(20)22-19-17(14)13-9-5-6-10-15(13)21-19/h2-10H,11H2,1H3,(H,21,22)
InChIKeyQYQZOTUSRFBNAS-UHFFFAOYSA-N
XLogP4.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate?
The IUPAC name of (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate (CID 15420806) is (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate is CS(=O)(=O)OCc1c(-c2ccccc2)c(Cl)nc2[nH]c3ccccc3c12.
What is the InChIKey of (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate?
The InChIKey is QYQZOTUSRFBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-26(23,24)25-11-14-16(12-7-3-2-4-8-12)18(20)22-19-17(14)13-9-5-6-10-15(13)21-19/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate?
(2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate has a molecular weight of 386.86 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-phenyl-9H-pyrido[2,3-b]indol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 15420806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).