1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole

C39H48N4O2 — CID 71539470

IUPAC1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12
InChIInChI=1S/C39H48N4O2/c1-26(2)44-30-14-16-32-34-18-20-40-28(5)38(34)42(36(32)24-30)22-12-10-8-7-9-11-13-23-43-37-25-31(45-27(3)4)15-17-33(37)35-19-21-41-29(6)39(35)43/h14-21,24-27H,7-13,22-23H2,1-6H3
InChIKeyCSGRYDPLIQEICA-UHFFFAOYSA-N
MW604.84 g/mol
LogP10.31
Rot. Bonds14

About 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole

1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole (PubChem CID 71539470) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole
PubChem CID71539470
Molecular FormulaC39H48N4O2
Molecular Weight604.84 g/mol
Exact Mass604.38
IUPAC Name1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12
InChIInChI=1S/C39H48N4O2/c1-26(2)44-30-14-16-32-34-18-20-40-28(5)38(34)42(36(32)24-30)22-12-10-8-7-9-11-13-23-43-37-25-31(45-27(3)4)15-17-33(37)35-19-21-41-29(6)39(35)43/h14-21,24-27H,7-13,22-23H2,1-6H3
InChIKeyCSGRYDPLIQEICA-UHFFFAOYSA-N
XLogP10.31
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The IUPAC name of 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole (CID 71539470) is 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole is Cc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12.
What is the InChIKey of 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The InChIKey is CSGRYDPLIQEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-26(2)44-30-14-16-32-34-18-20-40-28(5)38(34)42(36(32)24-30)22-12-10-8-7-9-11-13-23-43-37-25-31(45-27(3)4)15-17-33(37)35-19-21-41-29(6)39(35)43/h14-21,24-27H,7-13,22-23H2,1-6H3.
What are the key properties of 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole?
1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole has a molecular weight of 604.84 g/mol, XLogP of 10.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[9-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)nonyl]-7-propan-2-yloxypyrido[3,4-b]indole is sourced from PubChem (CID 71539470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).