(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol

C20H26ClNO — CID 58408781

IUPAC(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3cccc(C)c3c21
InChIInChI=1S/C20H26ClNO/c1-6-15(21)14-11-22(20(3,4)5)16-10-17(23)13-9-7-8-12(2)18(13)19(14)16/h7-10,14-15,23H,6,11H2,1-5H3/t14-,15+/m0/s1
InChIKeyYBXYYYVODWZMCI-LSDHHAIUSA-N
MW331.89 g/mol
LogP5.57
Rot. Bonds2

About (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol

(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 58408781) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID58408781
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3cccc(C)c3c21
InChIInChI=1S/C20H26ClNO/c1-6-15(21)14-11-22(20(3,4)5)16-10-17(23)13-9-7-8-12(2)18(13)19(14)16/h7-10,14-15,23H,6,11H2,1-5H3/t14-,15+/m0/s1
InChIKeyYBXYYYVODWZMCI-LSDHHAIUSA-N
XLogP5.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.57
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)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 58408781) is (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol is CC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3cccc(C)c3c21.
What is the InChIKey of (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is YBXYYYVODWZMCI-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-6-15(21)14-11-22(20(3,4)5)16-10-17(23)13-9-7-8-12(2)18(13)19(14)16/h7-10,14-15,23H,6,11H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol?
(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 331.89 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 58408781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).