1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile

C14H11N3S — CID 114015637

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile
SMILESCc1ncc(Cn2ccc3ccc(C#N)cc32)s1
InChIInChI=1S/C14H11N3S/c1-10-16-8-13(18-10)9-17-5-4-12-3-2-11(7-15)6-14(12)17/h2-6,8H,9H2,1H3
InChIKeyGEICTTBNIWGVLX-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.33
Rot. Bonds2

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile

1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile (PubChem CID 114015637) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile
PubChem CID114015637
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile
SMILESCc1ncc(Cn2ccc3ccc(C#N)cc32)s1
InChIInChI=1S/C14H11N3S/c1-10-16-8-13(18-10)9-17-5-4-12-3-2-11(7-15)6-14(12)17/h2-6,8H,9H2,1H3
InChIKeyGEICTTBNIWGVLX-UHFFFAOYSA-N
XLogP3.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile (CID 114015637) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile is Cc1ncc(Cn2ccc3ccc(C#N)cc32)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile?
The InChIKey is GEICTTBNIWGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-10-16-8-13(18-10)9-17-5-4-12-3-2-11(7-15)6-14(12)17/h2-6,8H,9H2,1H3.
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile is sourced from PubChem (CID 114015637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).