2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile

C14H11Cl3N2O3 — CID 46877323

IUPAC2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
SMILESC[C@H]1OC(n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl3N2O3/c1-5-11(20)12(21)14(22-5)19-10-3-9(16)8(15)2-6(10)7(4-18)13(19)17/h2-3,5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1
InChIKeyVCPHVVYPLPHWOW-OAIQWQAGSA-N
MW361.61 g/mol
LogP3.11
Rot. Bonds1

About 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile

2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile (PubChem CID 46877323) has the molecular formula C14H11Cl3N2O3 and a molecular weight of 361.61 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
PubChem CID46877323
Molecular FormulaC14H11Cl3N2O3
Molecular Weight361.61 g/mol
Exact Mass359.98
IUPAC Name2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
SMILESC[C@H]1OC(n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl3N2O3/c1-5-11(20)12(21)14(22-5)19-10-3-9(16)8(15)2-6(10)7(4-18)13(19)17/h2-3,5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1
InChIKeyVCPHVVYPLPHWOW-OAIQWQAGSA-N
XLogP3.11
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile?
The IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile (CID 46877323) is 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile.
What is the SMILES notation for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile?
The canonical SMILES for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile is C[C@H]1OC(n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile?
The InChIKey is VCPHVVYPLPHWOW-OAIQWQAGSA-N. The full InChI is InChI=1S/C14H11Cl3N2O3/c1-5-11(20)12(21)14(22-5)19-10-3-9(16)8(15)2-6(10)7(4-18)13(19)17/h2-3,5,11-12,14,20-21H,1H3/t5-,11-,12-,14?/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile?
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile has a molecular weight of 361.61 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 46877323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).