(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide

C15H22BrNO — CID 69338364

IUPAC(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
SMILESBr.CC1(C)c2cccc(O)c2C[C@H]2NCC[C@@]21C
InChIInChI=1S/C15H21NO.BrH/c1-14(2)11-5-4-6-12(17)10(11)9-13-15(14,3)7-8-16-13;/h4-6,13,16-17H,7-9H2,1-3H3;1H/t13-,15+;/m1./s1
InChIKeyZPGCHSUFEZFPAL-PBCQUBLHSA-N
MW312.25 g/mol
LogP3.17
Rot. Bonds

About (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide

(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide (PubChem CID 69338364) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide.

Molecular Properties

Compound Name(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
PubChem CID69338364
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
SMILESBr.CC1(C)c2cccc(O)c2C[C@H]2NCC[C@@]21C
InChIInChI=1S/C15H21NO.BrH/c1-14(2)11-5-4-6-12(17)10(11)9-13-15(14,3)7-8-16-13;/h4-6,13,16-17H,7-9H2,1-3H3;1H/t13-,15+;/m1./s1
InChIKeyZPGCHSUFEZFPAL-PBCQUBLHSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide?
The IUPAC name of (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide (CID 69338364) is (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide.
What is the SMILES notation for (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide?
The canonical SMILES for (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide is Br.CC1(C)c2cccc(O)c2C[C@H]2NCC[C@@]21C.
What is the InChIKey of (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide?
The InChIKey is ZPGCHSUFEZFPAL-PBCQUBLHSA-N. The full InChI is InChI=1S/C15H21NO.BrH/c1-14(2)11-5-4-6-12(17)10(11)9-13-15(14,3)7-8-16-13;/h4-6,13,16-17H,7-9H2,1-3H3;1H/t13-,15+;/m1./s1.
What are the key properties of (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide?
(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide has a molecular weight of 312.25 g/mol, XLogP of 3.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide is sourced from PubChem (CID 69338364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).