2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C29H31ClN6O2 — CID 164618768

IUPAC2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31ClN6O2/c1-17-27(35(4)34-33-17)19-13-25-26(32-15-19)22-7-5-20(29(2,3)37)14-24(22)36(25)28(18-9-11-38-12-10-18)23-8-6-21(30)16-31-23/h5-8,13-16,18,28,37H,9-12H2,1-4H3/t28-/m0/s1/i1D3
InChIKeyJKATWBOQPOZUSM-TVECXBKPSA-N
MW534.08 g/mol
LogP5.59
Rot. Bonds6

About 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 164618768) has the molecular formula C29H31ClN6O2 and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID164618768
Molecular FormulaC29H31ClN6O2
Molecular Weight534.08 g/mol
Exact Mass533.24
IUPAC Name2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31ClN6O2/c1-17-27(35(4)34-33-17)19-13-25-26(32-15-19)22-7-5-20(29(2,3)37)14-24(22)36(25)28(18-9-11-38-12-10-18)23-8-6-21(30)16-31-23/h5-8,13-16,18,28,37H,9-12H2,1-4H3/t28-/m0/s1/i1D3
InChIKeyJKATWBOQPOZUSM-TVECXBKPSA-N
XLogP5.59
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 164618768) is 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(Cl)cn3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is JKATWBOQPOZUSM-TVECXBKPSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-17-27(35(4)34-33-17)19-13-25-26(32-15-19)22-7-5-20(29(2,3)37)14-24(22)36(25)28(18-9-11-38-12-10-18)23-8-6-21(30)16-31-23/h5-8,13-16,18,28,37H,9-12H2,1-4H3/t28-/m0/s1/i1D3.
What are the key properties of 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 534.08 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 164618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).