(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

C26H33N3O — CID 2256274

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C26H33N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-4,6,8-10,12,22,30H,5,7,11,13-20H2/t22-/m0/s1
InChIKeyQRHHLEHVTPUDHI-QFIPXVFZSA-N
MW403.57 g/mol
LogP3.70
Rot. Bonds6

About (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (PubChem CID 2256274) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
PubChem CID2256274
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C26H33N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-4,6,8-10,12,22,30H,5,7,11,13-20H2/t22-/m0/s1
InChIKeyQRHHLEHVTPUDHI-QFIPXVFZSA-N
XLogP3.70
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 4525016
1-(4-benzylpiperazin-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 2841332
1-morpholin-4-yl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 3131870
(2S)-1-(benzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 797018
[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-(2-phenylethyl)azanium
CID 7000328
[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-(2-phenylethyl)azanium
CID 4610587
(2R)-1-(methylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 1096351
1-[1-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]piperidin-3-yl]ethanone
CID 167696224
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 21235149
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 30726611
1-(4-benzylpiperazin-1-yl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 2851937
1-(2-phenylpropan-2-ylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 56930792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol (CID 2256274) is (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is O[C@@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2c(c3ccccc31)CCCC2.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
The InChIKey is QRHHLEHVTPUDHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-4,6,8-10,12,22,30H,5,7,11,13-20H2/t22-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol has a molecular weight of 403.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 2256274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).