ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate

C15H16ClNO2 — CID 70690696

IUPACethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(C)CC1
InChIInChI=1S/C15H16ClNO2/c1-3-19-14(18)13-12(15(2)6-7-15)10-8-9(16)4-5-11(10)17-13/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyVORQVKICHCDZBT-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.05
Rot. Bonds3

About ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate

ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate (PubChem CID 70690696) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate
PubChem CID70690696
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(C)CC1
InChIInChI=1S/C15H16ClNO2/c1-3-19-14(18)13-12(15(2)6-7-15)10-8-9(16)4-5-11(10)17-13/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyVORQVKICHCDZBT-UHFFFAOYSA-N
XLogP4.05
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate (CID 70690696) is ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(C)CC1.
What is the InChIKey of ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate?
The InChIKey is VORQVKICHCDZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-3-19-14(18)13-12(15(2)6-7-15)10-8-9(16)4-5-11(10)17-13/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate?
ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(1-methylcyclopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 70690696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).