(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

C18H21Cl2NO — CID 90083455

IUPAC(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCN1C[C@@H](C(Cl)Cl)c2c1cc(O)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C18H21Cl2NO/c1-18(2,3)10-5-6-11-12(7-10)16-13(17(19)20)9-21(4)14(16)8-15(11)22/h5-8,13,17,22H,9H2,1-4H3/t13-/m1/s1
InChIKeyUPOCQWLATJLNQU-CYBMUJFWSA-N
MW338.28 g/mol
LogP5.18
Rot. Bonds1

About (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 90083455) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID90083455
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCN1C[C@@H](C(Cl)Cl)c2c1cc(O)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C18H21Cl2NO/c1-18(2,3)10-5-6-11-12(7-10)16-13(17(19)20)9-21(4)14(16)8-15(11)22/h5-8,13,17,22H,9H2,1-4H3/t13-/m1/s1
InChIKeyUPOCQWLATJLNQU-CYBMUJFWSA-N
XLogP5.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.18
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)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 90083455) is (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is CN1C[C@@H](C(Cl)Cl)c2c1cc(O)c1ccc(C(C)(C)C)cc21.
What is the InChIKey of (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is UPOCQWLATJLNQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-18(2,3)10-5-6-11-12(7-10)16-13(17(19)20)9-21(4)14(16)8-15(11)22/h5-8,13,17,22H,9H2,1-4H3/t13-/m1/s1.
What are the key properties of (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 338.28 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 90083455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).