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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Related Compounds

ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
CID 22407054
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
CID 21460746
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 5,7-dichloro-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-11-carboxylate
CID 10715804
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
CID 142213092
diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
CID 23003454

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).