1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

C23H33FN2O — CID 25063014

IUPAC1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCCCCC1(N(C)CC)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12
InChIInChI=1S/C23H33FN2O/c1-4-6-10-22(26(3)5-2)11-13-23(14-12-22)21-18(9-15-27-23)19-16-17(24)7-8-20(19)25-21/h7-8,16,25H,4-6,9-15H2,1-3H3
InChIKeyLNZDPZAJWBTPJW-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.53
Rot. Bonds5

About 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (PubChem CID 25063014) has the molecular formula C23H33FN2O and a molecular weight of 372.53 g/mol. Its IUPAC name is 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
PubChem CID25063014
Molecular FormulaC23H33FN2O
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILESCCCCC1(N(C)CC)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12
InChIInChI=1S/C23H33FN2O/c1-4-6-10-22(26(3)5-2)11-13-23(14-12-22)21-18(9-15-27-23)19-16-17(24)7-8-20(19)25-21/h7-8,16,25H,4-6,9-15H2,1-3H3
InChIKeyLNZDPZAJWBTPJW-UHFFFAOYSA-N
XLogP5.53
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The IUPAC name of 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine (CID 25063014) is 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine.
What is the SMILES notation for 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The canonical SMILES for 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is CCCCC1(N(C)CC)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12.
What is the InChIKey of 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
The InChIKey is LNZDPZAJWBTPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O/c1-4-6-10-22(26(3)5-2)11-13-23(14-12-22)21-18(9-15-27-23)19-16-17(24)7-8-20(19)25-21/h7-8,16,25H,4-6,9-15H2,1-3H3.
What are the key properties of 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine?
1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine has a molecular weight of 372.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butyl-N-ethyl-6-fluoro-N-methylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 25063014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).