4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol

C34H38N4O4 — CID 155790784

IUPAC4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(O)c(OC)c1)NCC3
InChIInChI=1S/C34H38N4O4/c1-40-21-5-7-23-25-10-12-35-29(33(25)37-27(23)17-21)14-20(19-4-9-31(39)32(16-19)42-3)15-30-34-26(11-13-36-30)24-8-6-22(41-2)18-28(24)38-34/h4-9,16-18,20,29-30,35-39H,10-15H2,1-3H3
InChIKeyIHHMLPNKOCJJBB-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.02
Rot. Bonds8

About 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol

4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol (PubChem CID 155790784) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol
PubChem CID155790784
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(O)c(OC)c1)NCC3
InChIInChI=1S/C34H38N4O4/c1-40-21-5-7-23-25-10-12-35-29(33(25)37-27(23)17-21)14-20(19-4-9-31(39)32(16-19)42-3)15-30-34-26(11-13-36-30)24-8-6-22(41-2)18-28(24)38-34/h4-9,16-18,20,29-30,35-39H,10-15H2,1-3H3
InChIKeyIHHMLPNKOCJJBB-UHFFFAOYSA-N
XLogP6.02
TPSA103.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol (CID 155790784) is 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol is COc1ccc2c3c([nH]c2c1)C(CC(CC1NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(O)c(OC)c1)NCC3.
What is the InChIKey of 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol?
The InChIKey is IHHMLPNKOCJJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-40-21-5-7-23-25-10-12-35-29(33(25)37-27(23)17-21)14-20(19-4-9-31(39)32(16-19)42-3)15-30-34-26(11-13-36-30)24-8-6-22(41-2)18-28(24)38-34/h4-9,16-18,20,29-30,35-39H,10-15H2,1-3H3.
What are the key properties of 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol?
4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol has a molecular weight of 566.70 g/mol, XLogP of 6.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-2-yl]-2-methoxyphenol is sourced from PubChem (CID 155790784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).