8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole

C34H39N5O5S — CID 137356591

IUPAC8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole
SMILESCOc1cc2c3c(-c4cncn4C4CCCCO4)nccc3n(S(=O)(=O)c3ccc(C)cc3)c2cc1OCCCN1CCCC1
InChIInChI=1S/C34H39N5O5S/c1-24-9-11-25(12-10-24)45(40,41)39-27-13-14-36-34(29-22-35-23-38(29)32-8-3-6-18-44-32)33(27)26-20-30(42-2)31(21-28(26)39)43-19-7-17-37-15-4-5-16-37/h9-14,20-23,32H,3-8,15-19H2,1-2H3
InChIKeyZCPNUQZOOGNTFU-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.17
Rot. Bonds10

About 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole

8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole (PubChem CID 137356591) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole
PubChem CID137356591
Molecular FormulaC34H39N5O5S
Molecular Weight629.78 g/mol
Exact Mass629.27
IUPAC Name8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole
SMILESCOc1cc2c3c(-c4cncn4C4CCCCO4)nccc3n(S(=O)(=O)c3ccc(C)cc3)c2cc1OCCCN1CCCC1
InChIInChI=1S/C34H39N5O5S/c1-24-9-11-25(12-10-24)45(40,41)39-27-13-14-36-34(29-22-35-23-38(29)32-8-3-6-18-44-32)33(27)26-20-30(42-2)31(21-28(26)39)43-19-7-17-37-15-4-5-16-37/h9-14,20-23,32H,3-8,15-19H2,1-2H3
InChIKeyZCPNUQZOOGNTFU-UHFFFAOYSA-N
XLogP6.17
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole?
The IUPAC name of 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole (CID 137356591) is 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole.
What is the SMILES notation for 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole?
The canonical SMILES for 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole is COc1cc2c3c(-c4cncn4C4CCCCO4)nccc3n(S(=O)(=O)c3ccc(C)cc3)c2cc1OCCCN1CCCC1.
What is the InChIKey of 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole?
The InChIKey is ZCPNUQZOOGNTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-24-9-11-25(12-10-24)45(40,41)39-27-13-14-36-34(29-22-35-23-38(29)32-8-3-6-18-44-32)33(27)26-20-30(42-2)31(21-28(26)39)43-19-7-17-37-15-4-5-16-37/h9-14,20-23,32H,3-8,15-19H2,1-2H3.
What are the key properties of 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole?
8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole has a molecular weight of 629.78 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-(4-methylphenyl)sulfonyl-1-[3-(oxan-2-yl)imidazol-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole is sourced from PubChem (CID 137356591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).