3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile

C16H17ClN2 — CID 139066884

IUPAC3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile
SMILESC[C@@]1(Cl)Cc2c([nH]c3ccccc23)C[C@@H]1CCC#N
InChIInChI=1S/C16H17ClN2/c1-16(17)10-13-12-6-2-3-7-14(12)19-15(13)9-11(16)5-4-8-18/h2-3,6-7,11,19H,4-5,9-10H2,1H3/t11-,16+/m0/s1
InChIKeyHAMWOROVWBXNMI-MEDUHNTESA-N
MW272.78 g/mol
LogP4.18
Rot. Bonds2

About 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile

3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile (PubChem CID 139066884) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile
PubChem CID139066884
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile
SMILESC[C@@]1(Cl)Cc2c([nH]c3ccccc23)C[C@@H]1CCC#N
InChIInChI=1S/C16H17ClN2/c1-16(17)10-13-12-6-2-3-7-14(12)19-15(13)9-11(16)5-4-8-18/h2-3,6-7,11,19H,4-5,9-10H2,1H3/t11-,16+/m0/s1
InChIKeyHAMWOROVWBXNMI-MEDUHNTESA-N
XLogP4.18
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6aR,10aS)-10a-methyl-5,6,6a,7,8,9,10,11-octahydrobenzo[b]carbazole
CID 134909159
2-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 89161688
3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
CID 84739726
3-propyl-2,3,4,9-tetrahydro-1H-carbazole
CID 65335334
(3-methyl-1,2,4,9-tetrahydrocarbazol-3-yl)methanol
CID 71051189
(3aS,10aR)-3a-methoxy-2,3,4,9,10,10a-hexahydro-1H-pyrrolo[2,3-b]carbazole
CID 132516896
(2R,3S)-2-methylspiro[1,2,4,9-tetrahydrocarbazole-3,3'-piperidine]-2'-one
CID 46197708
N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide
CID 20529236
[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
CID 13375506
(3S)-3-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 124507658
3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 177206921
2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84581853

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile?
The IUPAC name of 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile (CID 139066884) is 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile is C[C@@]1(Cl)Cc2c([nH]c3ccccc23)C[C@@H]1CCC#N.
What is the InChIKey of 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile?
The InChIKey is HAMWOROVWBXNMI-MEDUHNTESA-N. The full InChI is InChI=1S/C16H17ClN2/c1-16(17)10-13-12-6-2-3-7-14(12)19-15(13)9-11(16)5-4-8-18/h2-3,6-7,11,19H,4-5,9-10H2,1H3/t11-,16+/m0/s1.
What are the key properties of 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile?
3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile has a molecular weight of 272.78 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile is sourced from PubChem (CID 139066884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).