(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol

C14H14ClNO — CID 121478853

IUPAC(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESC[C@@H](Cl)[C@@H]1CNc2cc(O)c3ccccc3c21
InChIInChI=1S/C14H14ClNO/c1-8(15)11-7-16-12-6-13(17)9-4-2-3-5-10(9)14(11)12/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m1/s1
InChIKeyYNFGGRDXWDFOHU-KCJUWKMLSA-N
MW247.73 g/mol
LogP3.68
Rot. Bonds1

About (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol

(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol (PubChem CID 121478853) has the molecular formula C14H14ClNO and a molecular weight of 247.73 g/mol. Its IUPAC name is (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol
PubChem CID121478853
Molecular FormulaC14H14ClNO
Molecular Weight247.73 g/mol
Exact Mass247.08
IUPAC Name(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESC[C@@H](Cl)[C@@H]1CNc2cc(O)c3ccccc3c21
InChIInChI=1S/C14H14ClNO/c1-8(15)11-7-16-12-6-13(17)9-4-2-3-5-10(9)14(11)12/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m1/s1
InChIKeyYNFGGRDXWDFOHU-KCJUWKMLSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol
CID 77431705
1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 130458420
1-(chloromethyl)-9-sulfanyl-2,3-dihydro-1H-benzo[e]indol-5-ol
CID 143754958
1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol
CID 149315195
(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol
CID 121478847
1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol
CID 130468331
1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 129076557
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
2-methylpropane;naphthalene-1,4-diol
CID 144756444
(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 90083504
(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol
CID 160947631
1-ethyl-3-propan-2-yl-1,2-dihydrobenzo[e]indol-5-ol
CID 161493495

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol?
The IUPAC name of (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol (CID 121478853) is (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol.
What is the SMILES notation for (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol?
The canonical SMILES for (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol is C[C@@H](Cl)[C@@H]1CNc2cc(O)c3ccccc3c21.
What is the InChIKey of (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol?
The InChIKey is YNFGGRDXWDFOHU-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-8(15)11-7-16-12-6-13(17)9-4-2-3-5-10(9)14(11)12/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol?
(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol has a molecular weight of 247.73 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol is sourced from PubChem (CID 121478853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).