N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C24H24ClN3O2 — CID 2038230

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C24H24ClN3O2/c1-29-23-12-17(6-8-22(23)30-16-18-7-9-24(25)28-14-18)13-26-11-10-19-15-27-21-5-3-2-4-20(19)21/h2-9,12,14-15,26-27H,10-11,13,16H2,1H3
InChIKeySQFMCTNAQIVXEQ-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.14
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 2038230) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID2038230
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C24H24ClN3O2/c1-29-23-12-17(6-8-22(23)30-16-18-7-9-24(25)28-14-18)13-26-11-10-19-15-27-21-5-3-2-4-20(19)21/h2-9,12,14-15,26-27H,10-11,13,16H2,1H3
InChIKeySQFMCTNAQIVXEQ-UHFFFAOYSA-N
XLogP5.14
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 2038230) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is SQFMCTNAQIVXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-29-23-12-17(6-8-22(23)30-16-18-7-9-24(25)28-14-18)13-26-11-10-19-15-27-21-5-3-2-4-20(19)21/h2-9,12,14-15,26-27H,10-11,13,16H2,1H3.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 421.93 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 2038230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).