N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

C26H27ClN2O2 — CID 66530752

IUPACN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O2/c1-2-30-25-14-21(23(27)15-26(25)31-18-19-8-4-3-5-9-19)16-28-13-12-20-17-29-24-11-7-6-10-22(20)24/h3-11,14-15,17,28-29H,2,12-13,16,18H2,1H3
InChIKeyABTPGUCWDIFEJW-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.13
Rot. Bonds10

About N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 66530752) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID66530752
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCCOc1cc(CNCCc2c[nH]c3ccccc23)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O2/c1-2-30-25-14-21(23(27)15-26(25)31-18-19-8-4-3-5-9-19)16-28-13-12-20-17-29-24-11-7-6-10-22(20)24/h3-11,14-15,17,28-29H,2,12-13,16,18H2,1H3
InChIKeyABTPGUCWDIFEJW-UHFFFAOYSA-N
XLogP6.13
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66531250
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295450
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163332931
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720848
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (CID 66530752) is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is CCOc1cc(CNCCc2c[nH]c3ccccc23)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is ABTPGUCWDIFEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-2-30-25-14-21(23(27)15-26(25)31-18-19-8-4-3-5-9-19)16-28-13-12-20-17-29-24-11-7-6-10-22(20)24/h3-11,14-15,17,28-29H,2,12-13,16,18H2,1H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 434.97 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 66530752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).