(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol

C23H27ClN2O — CID 35583542

IUPAC(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
SMILESC[C@H](NC[C@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2)c1ccccc1
InChIInChI=1S/C23H27ClN2O/c1-16(17-8-3-2-4-9-17)25-14-18(27)15-26-22-13-6-5-10-19(22)20-11-7-12-21(24)23(20)26/h2-4,7-9,11-12,16,18,25,27H,5-6,10,13-15H2,1H3/t16-,18-/m0/s1
InChIKeyGSUDRDNINUXOFS-WMZOPIPTSA-N
MW382.94 g/mol
LogP4.89
Rot. Bonds6

About (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol

(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol (PubChem CID 35583542) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
PubChem CID35583542
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
SMILESC[C@H](NC[C@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2)c1ccccc1
InChIInChI=1S/C23H27ClN2O/c1-16(17-8-3-2-4-9-17)25-14-18(27)15-26-22-13-6-5-10-19(22)20-11-7-12-21(24)23(20)26/h2-4,7-9,11-12,16,18,25,27H,5-6,10,13-15H2,1H3/t16-,18-/m0/s1
InChIKeyGSUDRDNINUXOFS-WMZOPIPTSA-N
XLogP4.89
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(2-hydroxyethylamino)propan-2-ol
CID 42589661
1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(2-hydroxyethylamino)propan-2-ol
CID 17028370
1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
CID 163330966
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 30726611
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol
CID 35583526
1-(1-phenylethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60729010
(2R)-1-carbazol-9-yl-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 2368013
1-carbazol-9-yl-3-(1-phenylethylamino)propan-2-ol
CID 3635355
3-[(2S)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-2-hydroxypropyl]imidazolidine-2,4-dione
CID 35583922
1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028445
(2R)-1-(methylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 1096351
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol (CID 35583542) is (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol is C[C@H](NC[C@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2)c1ccccc1.
What is the InChIKey of (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
The InChIKey is GSUDRDNINUXOFS-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-16(17-8-3-2-4-9-17)25-14-18(27)15-26-22-13-6-5-10-19(22)20-11-7-12-21(24)23(20)26/h2-4,7-9,11-12,16,18,25,27H,5-6,10,13-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol?
(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol has a molecular weight of 382.94 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 35583542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).