6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C34H32ClN3O2 — CID 3045968

IUPAC6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCl.c1ccc(COc2ccc3[nH]cc(CC4NCCc5c4[nH]c4ccc(OCc6ccccc6)cc54)c3c2)cc1
InChIInChI=1S/C34H31N3O2.ClH/c1-3-7-23(8-4-1)21-38-26-11-13-31-29(18-26)25(20-36-31)17-33-34-28(15-16-35-33)30-19-27(12-14-32(30)37-34)39-22-24-9-5-2-6-10-24;/h1-14,18-20,33,35-37H,15-17,21-22H2;1H
InChIKeyYFTRXMLUDFSAGN-UHFFFAOYSA-N
MW550.10 g/mol
LogP7.66
Rot. Bonds8

About 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 3045968) has the molecular formula C34H32ClN3O2 and a molecular weight of 550.10 g/mol. Its IUPAC name is 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
PubChem CID3045968
Molecular FormulaC34H32ClN3O2
Molecular Weight550.10 g/mol
Exact Mass549.22
IUPAC Name6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCl.c1ccc(COc2ccc3[nH]cc(CC4NCCc5c4[nH]c4ccc(OCc6ccccc6)cc54)c3c2)cc1
InChIInChI=1S/C34H31N3O2.ClH/c1-3-7-23(8-4-1)21-38-26-11-13-31-29(18-26)25(20-36-31)17-33-34-28(15-16-35-33)30-19-27(12-14-32(30)37-34)39-22-24-9-5-2-6-10-24;/h1-14,18-20,33,35-37H,15-17,21-22H2;1H
InChIKeyYFTRXMLUDFSAGN-UHFFFAOYSA-N
XLogP7.66
TPSA62.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 3045968) is 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is Cl.c1ccc(COc2ccc3[nH]cc(CC4NCCc5c4[nH]c4ccc(OCc6ccccc6)cc54)c3c2)cc1.
What is the InChIKey of 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is YFTRXMLUDFSAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O2.ClH/c1-3-7-23(8-4-1)21-38-26-11-13-31-29(18-26)25(20-36-31)17-33-34-28(15-16-35-33)30-19-27(12-14-32(30)37-34)39-22-24-9-5-2-6-10-24;/h1-14,18-20,33,35-37H,15-17,21-22H2;1H.
What are the key properties of 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 550.10 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 3045968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).