(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

C14H13Br2NO — CID 90083504

IUPAC(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCN1C[C@@H](C(Br)Br)c2c1cc(O)c1ccccc21
InChIInChI=1S/C14H13Br2NO/c1-17-7-10(14(15)16)13-9-5-3-2-4-8(9)12(18)6-11(13)17/h2-6,10,14,18H,7H2,1H3/t10-/m1/s1
InChIKeyHJRXXVFJWUOSFV-SNVBAGLBSA-N
MW371.07 g/mol
LogP4.19
Rot. Bonds1

About (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 90083504) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID90083504
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCN1C[C@@H](C(Br)Br)c2c1cc(O)c1ccccc21
InChIInChI=1S/C14H13Br2NO/c1-17-7-10(14(15)16)13-9-5-3-2-4-8(9)12(18)6-11(13)17/h2-6,10,14,18H,7H2,1H3/t10-/m1/s1
InChIKeyHJRXXVFJWUOSFV-SNVBAGLBSA-N
XLogP4.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 54.19
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)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 90083504) is (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is CN1C[C@@H](C(Br)Br)c2c1cc(O)c1ccccc21.
What is the InChIKey of (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is HJRXXVFJWUOSFV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13Br2NO/c1-17-7-10(14(15)16)13-9-5-3-2-4-8(9)12(18)6-11(13)17/h2-6,10,14,18H,7H2,1H3/t10-/m1/s1.
What are the key properties of (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
(1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 371.07 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(dibromomethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 90083504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).