3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile

C28H34FN5O — CID 134329354

IUPAC3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)CCC#N)CC4)cc3c2C(C)C)c(F)cn1
InChIInChI=1S/C28H34FN5O/c1-18(2)27-23-15-21(6-7-25(23)32-28(27)22-14-19(3)31-16-24(22)29)20-8-12-34(13-9-20)26(35)17-33(4)11-5-10-30/h6-7,14-16,18,20,32H,5,8-9,11-13,17H2,1-4H3
InChIKeyCEMDGBBVNWPDGO-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.35
Rot. Bonds7

About 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile

3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile (PubChem CID 134329354) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
PubChem CID134329354
Molecular FormulaC28H34FN5O
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)CCC#N)CC4)cc3c2C(C)C)c(F)cn1
InChIInChI=1S/C28H34FN5O/c1-18(2)27-23-15-21(6-7-25(23)32-28(27)22-14-19(3)31-16-24(22)29)20-8-12-34(13-9-20)26(35)17-33(4)11-5-10-30/h6-7,14-16,18,20,32H,5,8-9,11-13,17H2,1-4H3
InChIKeyCEMDGBBVNWPDGO-UHFFFAOYSA-N
XLogP5.35
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile with MolForge

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Related Compounds

Fce 23884
CID 65898
Gevotroline
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(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
CID 10231401
(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one
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CID 72038
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
(2S)-2-amino-3-(1H-indol-3-yl)-N-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}propanamide
CID 10172738
4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
4-methyl-1-oxo-N-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951576
N-(6-carbamoyl-3-pyridinyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 44143526
5-Vinyl-3-pyridinecarbonitrile, 38
CID 44251775
5-Vinyl-3-pyridinecarbonitrile, 28
CID 44473017

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile (CID 134329354) is 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)CCC#N)CC4)cc3c2C(C)C)c(F)cn1.
What is the InChIKey of 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
The InChIKey is CEMDGBBVNWPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O/c1-18(2)27-23-15-21(6-7-25(23)32-28(27)22-14-19(3)31-16-24(22)29)20-8-12-34(13-9-20)26(35)17-33(4)11-5-10-30/h6-7,14-16,18,20,32H,5,8-9,11-13,17H2,1-4H3.
What are the key properties of 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile?
3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile has a molecular weight of 475.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile is sourced from PubChem (CID 134329354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).