N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid

C20H21ClN2O5 — CID 17053017

IUPACN-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2c(CCNCc3ccc(Cl)cc3)c[nH]c2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H19ClN2O.C2H2O4/c1-22-16-6-7-17-14(12-21-18(17)10-16)8-9-20-11-13-2-4-15(19)5-3-13;3-1(4)2(5)6/h2-7,10,12,20-21H,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGMXHVCMCGIGZSB-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.32
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid

N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid (PubChem CID 17053017) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid
PubChem CID17053017
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2c(CCNCc3ccc(Cl)cc3)c[nH]c2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H19ClN2O.C2H2O4/c1-22-16-6-7-17-14(12-21-18(17)10-16)8-9-20-11-13-2-4-15(19)5-3-13;3-1(4)2(5)6/h2-7,10,12,20-21H,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGMXHVCMCGIGZSB-UHFFFAOYSA-N
XLogP3.32
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine
CID 17053018
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
N-[(4-chlorophenyl)methyl]-6-methoxy-1H-indole-3-carboxamide
CID 113206537
2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
CID 19837019
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
2-(6-chloro-1H-indol-3-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 113209744
N'-[[4-[[2-(6-methoxy-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 59751010
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3,5-dimethylbenzamide
CID 4887560
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 699102
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid (CID 17053017) is N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid is COc1ccc2c(CCNCc3ccc(Cl)cc3)c[nH]c2c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid?
The InChIKey is GMXHVCMCGIGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O.C2H2O4/c1-22-16-6-7-17-14(12-21-18(17)10-16)8-9-20-11-13-2-4-15(19)5-3-13;3-1(4)2(5)6/h2-7,10,12,20-21H,8-9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid?
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid has a molecular weight of 404.85 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid is sourced from PubChem (CID 17053017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).