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

C35H33ClN4O5 — CID 67986188

IUPAC(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CNC(=O)c3ccccn3)cc2)cc1
InChIInChI=1S/C35H33ClN4O5/c1-22-5-10-27(11-6-22)45-35(43)40-18-15-28-29-20-24(36)9-14-30(29)39-32(28)33(40)23-7-12-26(13-8-23)44-19-16-25(41)21-38-34(42)31-4-2-3-17-37-31/h2-14,17,20,25,33,39,41H,15-16,18-19,21H2,1H3,(H,38,42)/t25?,33-/m0/s1
InChIKeyIXPFIQIPRJNETF-ZEWJHAJUSA-N
MW625.13 g/mol
LogP6.23
Rot. Bonds9

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

(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986188) has the molecular formula C35H33ClN4O5 and a molecular weight of 625.13 g/mol. Its IUPAC name is (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986188
Molecular FormulaC35H33ClN4O5
Molecular Weight625.13 g/mol
Exact Mass624.21
IUPAC Name(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CNC(=O)c3ccccn3)cc2)cc1
InChIInChI=1S/C35H33ClN4O5/c1-22-5-10-27(11-6-22)45-35(43)40-18-15-28-29-20-24(36)9-14-30(29)39-32(28)33(40)23-7-12-26(13-8-23)44-19-16-25(41)21-38-34(42)31-4-2-3-17-37-31/h2-14,17,20,25,33,39,41H,15-16,18-19,21H2,1H3,(H,38,42)/t25?,33-/m0/s1
InChIKeyIXPFIQIPRJNETF-ZEWJHAJUSA-N
XLogP6.23
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-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) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986188) is (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CNC(=O)c3ccccn3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IXPFIQIPRJNETF-ZEWJHAJUSA-N. The full InChI is InChI=1S/C35H33ClN4O5/c1-22-5-10-27(11-6-22)45-35(43)40-18-15-28-29-20-24(36)9-14-30(29)39-32(28)33(40)23-7-12-26(13-8-23)44-19-16-25(41)21-38-34(42)31-4-2-3-17-37-31/h2-14,17,20,25,33,39,41H,15-16,18-19,21H2,1H3,(H,38,42)/t25?,33-/m0/s1.
What are the key properties of (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 625.13 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(pyridine-2-carbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).