8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C35H48N4O2 — CID 122186443

IUPAC8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1
InChIInChI=1S/C35H48N4O2/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39/h12-15,22-23H,5-11,16-21,24-25H2,1-4H3
InChIKeyIFDUUTRILGIIKH-UHFFFAOYSA-N
MW556.80 g/mol
LogP7.02
Rot. Bonds12

About 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 122186443) has the molecular formula C35H48N4O2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID122186443
Molecular FormulaC35H48N4O2
Molecular Weight556.80 g/mol
Exact Mass556.38
IUPAC Name8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1
InChIInChI=1S/C35H48N4O2/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39/h12-15,22-23H,5-11,16-21,24-25H2,1-4H3
InChIKeyIFDUUTRILGIIKH-UHFFFAOYSA-N
XLogP7.02
TPSA34.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 122186443) is 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is COc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1.
What is the InChIKey of 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is IFDUUTRILGIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39/h12-15,22-23H,5-11,16-21,24-25H2,1-4H3.
What are the key properties of 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 556.80 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 122186443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).