(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol

C26H27Cl2N3O — CID 35726321

IUPAC(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(N2CCN(C[C@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C26H27Cl2N3O/c1-18-2-6-21(7-3-18)30-12-10-29(11-13-30)16-22(32)17-31-25-8-4-19(27)14-23(25)24-15-20(28)5-9-26(24)31/h2-9,14-15,22,32H,10-13,16-17H2,1H3/t22-/m0/s1
InChIKeyDWGJRWQMICUWSN-QFIPXVFZSA-N
MW468.43 g/mol
LogP5.59
Rot. Bonds5

About (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol

(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 35726321) has the molecular formula C26H27Cl2N3O and a molecular weight of 468.43 g/mol. Its IUPAC name is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
PubChem CID35726321
Molecular FormulaC26H27Cl2N3O
Molecular Weight468.43 g/mol
Exact Mass467.15
IUPAC Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(N2CCN(C[C@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C26H27Cl2N3O/c1-18-2-6-21(7-3-18)30-12-10-29(11-13-30)16-22(32)17-31-25-8-4-19(27)14-23(25)24-15-20(28)5-9-26(24)31/h2-9,14-15,22,32H,10-13,16-17H2,1H3/t22-/m0/s1
InChIKeyDWGJRWQMICUWSN-QFIPXVFZSA-N
XLogP5.59
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,6-dibromocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 21234903
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 997579
(2R)-1-carbazol-9-yl-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 1109966
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propan-2-ol
CID 66742472
(2S)-1-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707929
(2S)-1-[4-[(2S)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707925
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 2729028
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7371788
1-(3-chlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 24836635
1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol (CID 35726321) is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol is Cc1ccc(N2CCN(C[C@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is DWGJRWQMICUWSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27Cl2N3O/c1-18-2-6-21(7-3-18)30-12-10-29(11-13-30)16-22(32)17-31-25-8-4-19(27)14-23(25)24-15-20(28)5-9-26(24)31/h2-9,14-15,22,32H,10-13,16-17H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 468.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 35726321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).