methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate

C30H23N3O2S — CID 160774568

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCc1ccccc1)c(C#Cc1nc3ccccc3s1)n2CCC#N
InChIInChI=1S/C30H23N3O2S/c1-35-30(34)22-13-15-27-24(20-22)23(14-12-21-8-3-2-4-9-21)26(33(27)19-7-18-31)16-17-29-32-25-10-5-6-11-28(25)36-29/h2-6,8-11,13,15,20H,7,12,14,19H2,1H3
InChIKeyRZTRJZIXBWRMTA-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.14
Rot. Bonds6

About methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate

methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate (PubChem CID 160774568) has the molecular formula C30H23N3O2S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
PubChem CID160774568
Molecular FormulaC30H23N3O2S
Molecular Weight489.60 g/mol
Exact Mass489.15
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCc1ccccc1)c(C#Cc1nc3ccccc3s1)n2CCC#N
InChIInChI=1S/C30H23N3O2S/c1-35-30(34)22-13-15-27-24(20-22)23(14-12-21-8-3-2-4-9-21)26(33(27)19-7-18-31)16-17-29-32-25-10-5-6-11-28(25)36-29/h2-6,8-11,13,15,20H,7,12,14,19H2,1H3
InChIKeyRZTRJZIXBWRMTA-UHFFFAOYSA-N
XLogP6.14
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate (CID 160774568) is methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(CCc1ccccc1)c(C#Cc1nc3ccccc3s1)n2CCC#N.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The InChIKey is RZTRJZIXBWRMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2S/c1-35-30(34)22-13-15-27-24(20-22)23(14-12-21-8-3-2-4-9-21)26(33(27)19-7-18-31)16-17-29-32-25-10-5-6-11-28(25)36-29/h2-6,8-11,13,15,20H,7,12,14,19H2,1H3.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate is sourced from PubChem (CID 160774568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).