(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol

C19H21ClFNO — CID 141126934

IUPAC(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol
SMILESCC1(C)CN([C@@H](c2ccccc2)[C@H](O)CCl)c2c(F)cccc21
InChIInChI=1S/C19H21ClFNO/c1-19(2)12-22(18-14(19)9-6-10-15(18)21)17(16(23)11-20)13-7-4-3-5-8-13/h3-10,16-17,23H,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyHNFUKVMVGNWNHQ-SJORKVTESA-N
MW333.83 g/mol
LogP4.26
Rot. Bonds4

About (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol

(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol (PubChem CID 141126934) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol.

Molecular Properties

Compound Name(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol
PubChem CID141126934
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol
SMILESCC1(C)CN([C@@H](c2ccccc2)[C@H](O)CCl)c2c(F)cccc21
InChIInChI=1S/C19H21ClFNO/c1-19(2)12-22(18-14(19)9-6-10-15(18)21)17(16(23)11-20)13-7-4-3-5-8-13/h3-10,16-17,23H,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyHNFUKVMVGNWNHQ-SJORKVTESA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol?
The IUPAC name of (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol (CID 141126934) is (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol.
What is the SMILES notation for (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol?
The canonical SMILES for (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol is CC1(C)CN([C@@H](c2ccccc2)[C@H](O)CCl)c2c(F)cccc21.
What is the InChIKey of (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol?
The InChIKey is HNFUKVMVGNWNHQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H21ClFNO/c1-19(2)12-22(18-14(19)9-6-10-15(18)21)17(16(23)11-20)13-7-4-3-5-8-13/h3-10,16-17,23H,11-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol?
(1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol has a molecular weight of 333.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-chloro-1-(7-fluoro-3,3-dimethyl-2H-indol-1-yl)-1-phenylpropan-2-ol is sourced from PubChem (CID 141126934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).