acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole

C28H38F2N2 — CID 142302336

IUPACacetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole
SMILESC#C.CC/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC(F)F)CC3)cc2c1C(C)C
InChIInChI=1S/C26H36F2N2.C2H2/c1-6-7-21(14-17(2)3)26-25(18(4)5)22-15-20(8-9-23(22)29-26)19-10-12-30(13-11-19)16-24(27)28;1-2/h7-9,14-15,18-19,24,29H,6,10-13,16H2,1-5H3;1-2H/b21-7+;
InChIKeyPRPYNJKZEWNEGM-RTXBPYFBSA-N
MW440.62 g/mol
LogP7.74
Rot. Bonds7

About acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole

acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 142302336) has the molecular formula C28H38F2N2 and a molecular weight of 440.62 g/mol. Its IUPAC name is acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Nameacetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole
PubChem CID142302336
Molecular FormulaC28H38F2N2
Molecular Weight440.62 g/mol
Exact Mass440.30
IUPAC Nameacetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole
SMILESC#C.CC/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC(F)F)CC3)cc2c1C(C)C
InChIInChI=1S/C26H36F2N2.C2H2/c1-6-7-21(14-17(2)3)26-25(18(4)5)22-15-20(8-9-23(22)29-26)19-10-12-30(13-11-19)16-24(27)28;1-2/h7-9,14-15,18-19,24,29H,6,10-13,16H2,1-5H3;1-2H/b21-7+;
InChIKeyPRPYNJKZEWNEGM-RTXBPYFBSA-N
XLogP7.74
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole
CID 142302432
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134343762
3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one
CID 142302510
[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone
CID 142302417
4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine
CID 142302316
2-[(3E,5E)-2-methyl-6-(4-methylpiperazin-1-yl)hepta-1,3,5-trien-4-yl]-5-piperidin-4-yl-3-propan-2-yl-1H-indole
CID 134343761
1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 145432116
N'-methyl-N-[(4Z,6E)-6-[5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
CID 145432316
acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
CID 142302471
[4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 142302550
2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide
CID 145432088
1-[4-[2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 142302558

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole (CID 142302336) is acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole is C#C.CC/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(CC(F)F)CC3)cc2c1C(C)C.
What is the InChIKey of acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is PRPYNJKZEWNEGM-RTXBPYFBSA-N. The full InChI is InChI=1S/C26H36F2N2.C2H2/c1-6-7-21(14-17(2)3)26-25(18(4)5)22-15-20(8-9-23(22)29-26)19-10-12-30(13-11-19)16-24(27)28;1-2/h7-9,14-15,18-19,24,29H,6,10-13,16H2,1-5H3;1-2H/b21-7+;.
What are the key properties of acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole?
acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 440.62 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 142302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).