(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol

C19H24ClNO2 — CID 58408975

IUPAC(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCOc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(C)(C)C
InChIInChI=1S/C19H24ClNO2/c1-5-23-16-8-6-7-13-15(22)9-14-17(18(13)16)12(10-20)11-21(14)19(2,3)4/h6-9,12,22H,5,10-11H2,1-4H3/t12-/m1/s1
InChIKeyLJAIVVCHJAFSBO-GFCCVEGCSA-N
MW333.86 g/mol
LogP4.89
Rot. Bonds3

About (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol

(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 58408975) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID58408975
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Name(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCOc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(C)(C)C
InChIInChI=1S/C19H24ClNO2/c1-5-23-16-8-6-7-13-15(22)9-14-17(18(13)16)12(10-20)11-21(14)19(2,3)4/h6-9,12,22H,5,10-11H2,1-4H3/t12-/m1/s1
InChIKeyLJAIVVCHJAFSBO-GFCCVEGCSA-N
XLogP4.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol (CID 58408975) is (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol is CCOc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(C)(C)C.
What is the InChIKey of (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is LJAIVVCHJAFSBO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-5-23-16-8-6-7-13-15(22)9-14-17(18(13)16)12(10-20)11-21(14)19(2,3)4/h6-9,12,22H,5,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol?
(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 333.86 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 58408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).