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

C20H20Cl2N2O2 — CID 174286195

IUPACethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CCc1ccccc1CN
InChIInChI=1S/C20H20Cl2N2O2/c1-2-26-20(25)19-15(8-7-12-5-3-4-6-13(12)11-23)18-16(22)9-14(21)10-17(18)24-19/h3-6,9-10,24H,2,7-8,11,23H2,1H3
InChIKeySKKSFXCRCGVJBI-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.90
Rot. Bonds6

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

ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 174286195) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID174286195
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Nameethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CCc1ccccc1CN
InChIInChI=1S/C20H20Cl2N2O2/c1-2-26-20(25)19-15(8-7-12-5-3-4-6-13(12)11-23)18-16(22)9-14(21)10-17(18)24-19/h3-6,9-10,24H,2,7-8,11,23H2,1H3
InChIKeySKKSFXCRCGVJBI-UHFFFAOYSA-N
XLogP4.90
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 174286195) is ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CCc1ccccc1CN.
What is the InChIKey of ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is SKKSFXCRCGVJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-2-26-20(25)19-15(8-7-12-5-3-4-6-13(12)11-23)18-16(22)9-14(21)10-17(18)24-19/h3-6,9-10,24H,2,7-8,11,23H2,1H3.
What are the key properties of ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate?
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 391.30 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 174286195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).