2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride

C23H31Cl2N3O2 — CID 17216103

IUPAC2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
SMILESCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1CN1CCOCC1.Cl.Cl
InChIInChI=1S/C23H29N3O2.2ClH/c1-27-23-7-6-18(14-20(23)17-26-10-12-28-13-11-26)15-24-9-8-19-16-25-22-5-3-2-4-21(19)22;;/h2-7,14,16,24-25H,8-13,15,17H2,1H3;2*1H
InChIKeyPUBHGVOVRLBCSL-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.18
Rot. Bonds8

About 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride

2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride (PubChem CID 17216103) has the molecular formula C23H31Cl2N3O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
PubChem CID17216103
Molecular FormulaC23H31Cl2N3O2
Molecular Weight452.43 g/mol
Exact Mass451.18
IUPAC Name2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
SMILESCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1CN1CCOCC1.Cl.Cl
InChIInChI=1S/C23H29N3O2.2ClH/c1-27-23-7-6-18(14-20(23)17-26-10-12-28-13-11-26)15-24-9-8-19-16-25-22-5-3-2-4-21(19)22;;/h2-7,14,16,24-25H,8-13,15,17H2,1H3;2*1H
InChIKeyPUBHGVOVRLBCSL-UHFFFAOYSA-N
XLogP4.18
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The IUPAC name of 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride (CID 17216103) is 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride is COc1ccc(CNCCc2c[nH]c3ccccc23)cc1CN1CCOCC1.Cl.Cl.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The InChIKey is PUBHGVOVRLBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.2ClH/c1-27-23-7-6-18(14-20(23)17-26-10-12-28-13-11-26)15-24-9-8-19-16-25-22-5-3-2-4-21(19)22;;/h2-7,14,16,24-25H,8-13,15,17H2,1H3;2*1H.
What are the key properties of 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride has a molecular weight of 452.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride is sourced from PubChem (CID 17216103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).