(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole

C26H31FN4 — CID 145432023

IUPAC(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESC/C1=C/C(c2[nH]c3ccc(C4CCNCC4)cc3c2CC(C)F)=C\CCC2N=CN=C12
InChIInChI=1S/C26H31FN4/c1-16-12-20(4-3-5-24-25(16)30-15-29-24)26-22(13-17(2)27)21-14-19(6-7-23(21)31-26)18-8-10-28-11-9-18/h4,6-7,12,14-15,17-18,24,28,31H,3,5,8-11,13H2,1-2H3/b16-12-,20-4+
InChIKeyFXUYODHKCDDKQJ-VXRSFONGSA-N
MW418.56 g/mol
LogP5.51
Rot. Bonds4

About (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole

(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole (PubChem CID 145432023) has the molecular formula C26H31FN4 and a molecular weight of 418.56 g/mol. Its IUPAC name is (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole.

Molecular Properties

Compound Name(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole
PubChem CID145432023
Molecular FormulaC26H31FN4
Molecular Weight418.56 g/mol
Exact Mass418.25
IUPAC Name(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole
SMILESC/C1=C/C(c2[nH]c3ccc(C4CCNCC4)cc3c2CC(C)F)=C\CCC2N=CN=C12
InChIInChI=1S/C26H31FN4/c1-16-12-20(4-3-5-24-25(16)30-15-29-24)26-22(13-17(2)27)21-14-19(6-7-23(21)31-26)18-8-10-28-11-9-18/h4,6-7,12,14-15,17-18,24,28,31H,3,5,8-11,13H2,1-2H3/b16-12-,20-4+
InChIKeyFXUYODHKCDDKQJ-VXRSFONGSA-N
XLogP5.51
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4Z,6E)-4-methyl-6-[5-[1-[1-(6-methylpyridazin-3-yl)ethyl]piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole
CID 145431802
2-(2-chloro-4-pyridinyl)-3-(2,2-difluoroethyl)-5-piperidin-4-yl-1H-indole
CID 134329795
2-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5-piperidin-4-yl-1H-indole
CID 134230741
(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile
CID 145431865
2-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5-piperidin-4-yl-1H-indole;hydrochloride
CID 134231013
2,3-dimethyl-5-piperidin-4-yl-1H-indole
CID 82391168
3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-5-piperidin-4-yl-1H-indole
CID 134329293
5-piperidin-4-yl-3-propan-2-yl-2-(2,3,6-trimethyl-4-pyridinyl)-1H-indole
CID 134330320
4-[3-(2,2-difluoroethyl)-5-piperidin-4-yl-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 142594418
1-[4-[2-(9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 163971159
4-[[4-[2-[(4Z,6E)-9,9a-dihydro-8H-cycloocta[d]imidazol-6-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 145431980
2-(3-fluoro-2-methyl-4-pyridinyl)-5-piperidin-4-yl-3-propan-2-yl-1H-indole
CID 134329624

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole?
The IUPAC name of (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole (CID 145432023) is (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole.
What is the SMILES notation for (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole?
The canonical SMILES for (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole is C/C1=C/C(c2[nH]c3ccc(C4CCNCC4)cc3c2CC(C)F)=C\CCC2N=CN=C12.
What is the InChIKey of (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole?
The InChIKey is FXUYODHKCDDKQJ-VXRSFONGSA-N. The full InChI is InChI=1S/C26H31FN4/c1-16-12-20(4-3-5-24-25(16)30-15-29-24)26-22(13-17(2)27)21-14-19(6-7-23(21)31-26)18-8-10-28-11-9-18/h4,6-7,12,14-15,17-18,24,28,31H,3,5,8-11,13H2,1-2H3/b16-12-,20-4+.
What are the key properties of (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole?
(4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole has a molecular weight of 418.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-[3-(2-fluoropropyl)-5-piperidin-4-yl-1H-indol-2-yl]-4-methyl-9,9a-dihydro-8H-cycloocta[d]imidazole is sourced from PubChem (CID 145432023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).