ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate

C21H20ClNO2 — CID 154106631

IUPACethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1
InChIInChI=1S/C21H20ClNO2/c1-2-25-21(24)20-19(15-6-4-3-5-7-15)17-12-16(22)10-11-18(17)23(20)13-14-8-9-14/h3-7,10-12,14H,2,8-9,13H2,1H3
InChIKeyJMWSFMSTZWHBCS-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.55
Rot. Bonds5

About ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate

ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate (PubChem CID 154106631) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
PubChem CID154106631
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Nameethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1
InChIInChI=1S/C21H20ClNO2/c1-2-25-21(24)20-19(15-6-4-3-5-7-15)17-12-16(22)10-11-18(17)23(20)13-14-8-9-14/h3-7,10-12,14H,2,8-9,13H2,1H3
InChIKeyJMWSFMSTZWHBCS-UHFFFAOYSA-N
XLogP5.55
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide
CID 70621110
ethyl N-(5-chloro-1-methyl-3-phenylindol-2-yl)carbamate
CID 21387993
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate
CID 69227813
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenyl-5-propoxyindole-2-carboxylate
CID 21479362
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
CID 130340735
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
CID 69007483

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate (CID 154106631) is ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1.
What is the InChIKey of ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate?
The InChIKey is JMWSFMSTZWHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-2-25-21(24)20-19(15-6-4-3-5-7-15)17-12-16(22)10-11-18(17)23(20)13-14-8-9-14/h3-7,10-12,14H,2,8-9,13H2,1H3.
What are the key properties of ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate?
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate is sourced from PubChem (CID 154106631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).