4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine

C33H35N3O3S — CID 68761789

IUPAC4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine
SMILESCCCCCc1ccnc2c1c1cc(-c3ccc(CN4CCOCC4)cc3)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O3S/c1-2-3-5-8-27-17-18-34-33-32(27)30-23-28(26-13-11-25(12-14-26)24-35-19-21-39-22-20-35)15-16-31(30)36(33)40(37,38)29-9-6-4-7-10-29/h4,6-7,9-18,23H,2-3,5,8,19-22,24H2,1H3
InChIKeyXTTPLIJDHOYIQZ-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.66
Rot. Bonds9

About 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine

4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine (PubChem CID 68761789) has the molecular formula C33H35N3O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine
PubChem CID68761789
Molecular FormulaC33H35N3O3S
Molecular Weight553.73 g/mol
Exact Mass553.24
IUPAC Name4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine
SMILESCCCCCc1ccnc2c1c1cc(-c3ccc(CN4CCOCC4)cc3)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O3S/c1-2-3-5-8-27-17-18-34-33-32(27)30-23-28(26-13-11-25(12-14-26)24-35-19-21-39-22-20-35)15-16-31(30)36(33)40(37,38)29-9-6-4-7-10-29/h4,6-7,9-18,23H,2-3,5,8,19-22,24H2,1H3
InChIKeyXTTPLIJDHOYIQZ-UHFFFAOYSA-N
XLogP6.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine (CID 68761789) is 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine is CCCCCc1ccnc2c1c1cc(-c3ccc(CN4CCOCC4)cc3)ccc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The InChIKey is XTTPLIJDHOYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3S/c1-2-3-5-8-27-17-18-34-33-32(27)30-23-28(26-13-11-25(12-14-26)24-35-19-21-39-22-20-35)15-16-31(30)36(33)40(37,38)29-9-6-4-7-10-29/h4,6-7,9-18,23H,2-3,5,8,19-22,24H2,1H3.
What are the key properties of 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine has a molecular weight of 553.73 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[9-(benzenesulfonyl)-4-pentylpyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 68761789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).