(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C39H41ClN4O5 — CID 91245733

IUPAC(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)OC(CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1)CNC(=O)c1ccccn1
InChIInChI=1S/C39H41ClN4O5/c1-4-26(3)48-31(24-42-38(45)35-7-5-6-20-41-35)19-22-47-29-15-10-27(11-16-29)37-36-32(33-23-28(40)12-17-34(33)43-36)18-21-44(37)39(46)49-30-13-8-25(2)9-14-30/h5-17,20,23,26,31,37,43H,4,18-19,21-22,24H2,1-3H3,(H,42,45)
InChIKeyRREGMIZGGYIOEY-UHFFFAOYSA-N
MW681.23 g/mol
LogP8.05
Rot. Bonds12

About (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91245733) has the molecular formula C39H41ClN4O5 and a molecular weight of 681.23 g/mol. Its IUPAC name is (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID91245733
Molecular FormulaC39H41ClN4O5
Molecular Weight681.23 g/mol
Exact Mass680.28
IUPAC Name(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)OC(CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1)CNC(=O)c1ccccn1
InChIInChI=1S/C39H41ClN4O5/c1-4-26(3)48-31(24-42-38(45)35-7-5-6-20-41-35)19-22-47-29-15-10-27(11-16-29)37-36-32(33-23-28(40)12-17-34(33)43-36)18-21-44(37)39(46)49-30-13-8-25(2)9-14-30/h5-17,20,23,26,31,37,43H,4,18-19,21-22,24H2,1-3H3,(H,42,45)
InChIKeyRREGMIZGGYIOEY-UHFFFAOYSA-N
XLogP8.05
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.23
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91245733) is (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC(C)OC(CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1)CNC(=O)c1ccccn1.
What is the InChIKey of (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RREGMIZGGYIOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN4O5/c1-4-26(3)48-31(24-42-38(45)35-7-5-6-20-41-35)19-22-47-29-15-10-27(11-16-29)37-36-32(33-23-28(40)12-17-34(33)43-36)18-21-44(37)39(46)49-30-13-8-25(2)9-14-30/h5-17,20,23,26,31,37,43H,4,18-19,21-22,24H2,1-3H3,(H,42,45).
What are the key properties of (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 681.23 g/mol, XLogP of 8.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-[4-[3-butan-2-yloxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91245733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).