2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate

C15H14ClNO2 — CID 162435178

IUPAC2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate
SMILESC#Cc1c(C(=O)OCC(C)C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO2/c1-4-11-12-7-10(16)5-6-13(12)17-14(11)15(18)19-8-9(2)3/h1,5-7,9,17H,8H2,2-3H3
InChIKeyYCSYOZJXEKLJSE-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.62
Rot. Bonds3

About 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate

2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate (PubChem CID 162435178) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate
PubChem CID162435178
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate
SMILESC#Cc1c(C(=O)OCC(C)C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H14ClNO2/c1-4-11-12-7-10(16)5-6-13(12)17-14(11)15(18)19-8-9(2)3/h1,5-7,9,17H,8H2,2-3H3
InChIKeyYCSYOZJXEKLJSE-UHFFFAOYSA-N
XLogP3.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032350
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
2-(5-chloro-3-propan-2-yl-1H-indol-2-yl)acetamide
CID 162663759
5-chloro-3-propan-2-ylsulfinamoyl-1H-indole-2-carboxamide
CID 142861143
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
3,5-dichloro-N-(2-hydroxypropyl)-1H-indole-2-carboxamide
CID 110900787
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
5-chloro-3-[iodo(methoxy)phosphoryl]-1H-indole-2-carboxamide
CID 88896255
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate (CID 162435178) is 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate is C#Cc1c(C(=O)OCC(C)C)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate?
The InChIKey is YCSYOZJXEKLJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-4-11-12-7-10(16)5-6-13(12)17-14(11)15(18)19-8-9(2)3/h1,5-7,9,17H,8H2,2-3H3.
What are the key properties of 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate?
2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloro-3-ethynyl-1H-indole-2-carboxylate is sourced from PubChem (CID 162435178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).