ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate

C20H20Cl2N2O2 — CID 174281477

IUPACethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(C)c1ccccc1CN
InChIInChI=1S/C20H20Cl2N2O2/c1-3-26-20(25)19-17(11(2)14-7-5-4-6-12(14)10-23)18-15(22)8-13(21)9-16(18)24-19/h4-9,11,24H,3,10,23H2,1-2H3
InChIKeyQRHAETWEIRKBFQ-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.26
Rot. Bonds5

About ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate

ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 174281477) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID174281477
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Nameethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(C)c1ccccc1CN
InChIInChI=1S/C20H20Cl2N2O2/c1-3-26-20(25)19-17(11(2)14-7-5-4-6-12(14)10-23)18-15(22)8-13(21)9-16(18)24-19/h4-9,11,24H,3,10,23H2,1-2H3
InChIKeyQRHAETWEIRKBFQ-UHFFFAOYSA-N
XLogP5.26
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 174281477) is ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(C)c1ccccc1CN.
What is the InChIKey of ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is QRHAETWEIRKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-3-26-20(25)19-17(11(2)14-7-5-4-6-12(14)10-23)18-15(22)8-13(21)9-16(18)24-19/h4-9,11,24H,3,10,23H2,1-2H3.
What are the key properties of ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 391.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 174281477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).