(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H31Cl2N5O3S — CID 67986194

IUPAC(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(Cc2cnc(Oc3ccc([C@H]4c5[nH]c6ccc(Cl)cc6c5CCN4C(=O)Oc4ccc(Cl)cc4)cc3)s2)CC1
InChIInChI=1S/C33H31Cl2N5O3S/c1-38-14-16-39(17-15-38)20-26-19-36-32(44-26)42-24-7-2-21(3-8-24)31-30-27(28-18-23(35)6-11-29(28)37-30)12-13-40(31)33(41)43-25-9-4-22(34)5-10-25/h2-11,18-19,31,37H,12-17,20H2,1H3/t31-/m0/s1
InChIKeyNZENBOZEQJJTDL-HKBQPEDESA-N
MW648.62 g/mol
LogP7.62
Rot. Bonds6

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986194) has the molecular formula C33H31Cl2N5O3S and a molecular weight of 648.62 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986194
Molecular FormulaC33H31Cl2N5O3S
Molecular Weight648.62 g/mol
Exact Mass647.15
IUPAC Name(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(Cc2cnc(Oc3ccc([C@H]4c5[nH]c6ccc(Cl)cc6c5CCN4C(=O)Oc4ccc(Cl)cc4)cc3)s2)CC1
InChIInChI=1S/C33H31Cl2N5O3S/c1-38-14-16-39(17-15-38)20-26-19-36-32(44-26)42-24-7-2-21(3-8-24)31-30-27(28-18-23(35)6-11-29(28)37-30)12-13-40(31)33(41)43-25-9-4-22(34)5-10-25/h2-11,18-19,31,37H,12-17,20H2,1H3/t31-/m0/s1
InChIKeyNZENBOZEQJJTDL-HKBQPEDESA-N
XLogP7.62
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986194) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CN1CCN(Cc2cnc(Oc3ccc([C@H]4c5[nH]c6ccc(Cl)cc6c5CCN4C(=O)Oc4ccc(Cl)cc4)cc3)s2)CC1.
What is the InChIKey of (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NZENBOZEQJJTDL-HKBQPEDESA-N. The full InChI is InChI=1S/C33H31Cl2N5O3S/c1-38-14-16-39(17-15-38)20-26-19-36-32(44-26)42-24-7-2-21(3-8-24)31-30-27(28-18-23(35)6-11-29(28)37-30)12-13-40(31)33(41)43-25-9-4-22(34)5-10-25/h2-11,18-19,31,37H,12-17,20H2,1H3/t31-/m0/s1.
What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 648.62 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]oxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).