6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C25H29BrN2O — CID 11956859

IUPAC6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCC1Cc2c([nH]c3ccc(Br)cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1
InChIInChI=1S/C25H29BrN2O/c1-17-15-21-20-16-19(26)9-10-22(20)27-23(21)25(29-17)13-11-24(12-14-25,28(2)3)18-7-5-4-6-8-18/h4-10,16-17,27H,11-15H2,1-3H3
InChIKeyMYBTXSWAAUNNSM-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.12
Rot. Bonds2

About 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 11956859) has the molecular formula C25H29BrN2O and a molecular weight of 453.42 g/mol. Its IUPAC name is 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID11956859
Molecular FormulaC25H29BrN2O
Molecular Weight453.42 g/mol
Exact Mass452.15
IUPAC Name6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCC1Cc2c([nH]c3ccc(Br)cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1
InChIInChI=1S/C25H29BrN2O/c1-17-15-21-20-16-19(26)9-10-22(20)27-23(21)25(29-17)13-11-24(12-14-25,28(2)3)18-7-5-4-6-8-18/h4-10,16-17,27H,11-15H2,1-3H3
InChIKeyMYBTXSWAAUNNSM-UHFFFAOYSA-N
XLogP6.12
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 11956859) is 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CC1Cc2c([nH]c3ccc(Br)cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1.
What is the InChIKey of 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is MYBTXSWAAUNNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O/c1-17-15-21-20-16-19(26)9-10-22(20)27-23(21)25(29-17)13-11-24(12-14-25,28(2)3)18-7-5-4-6-8-18/h4-10,16-17,27H,11-15H2,1-3H3.
What are the key properties of 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 453.42 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 11956859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).