2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C30H37N5 — CID 153168507

IUPAC2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCCc1c(C#CCNc2ccc(C(C)(C)C#N)nc2)[nH]c2cc(CCC3CCN(C)CC3)ccc12
InChIInChI=1S/C30H37N5/c1-5-25-26-12-10-23(9-8-22-14-17-35(4)18-15-22)19-28(26)34-27(25)7-6-16-32-24-11-13-29(33-20-24)30(2,3)21-31/h10-13,19-20,22,32,34H,5,8-9,14-18H2,1-4H3
InChIKeyWDSUHSYFZHBJGE-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.66
Rot. Bonds7

About 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 153168507) has the molecular formula C30H37N5 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID153168507
Molecular FormulaC30H37N5
Molecular Weight467.66 g/mol
Exact Mass467.30
IUPAC Name2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCCc1c(C#CCNc2ccc(C(C)(C)C#N)nc2)[nH]c2cc(CCC3CCN(C)CC3)ccc12
InChIInChI=1S/C30H37N5/c1-5-25-26-12-10-23(9-8-22-14-17-35(4)18-15-22)19-28(26)34-27(25)7-6-16-32-24-11-13-29(33-20-24)30(2,3)21-31/h10-13,19-20,22,32,34H,5,8-9,14-18H2,1-4H3
InChIKeyWDSUHSYFZHBJGE-UHFFFAOYSA-N
XLogP5.66
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-Methyl-9h-pyrido[3,4-b]indole
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CID 44473011
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CID 563075
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CID 52952003
Indole, 3-(N-(3-pyridyl)formimidoyl)-
CID 52562
Delergotrile
CID 10264850
Benzyl-(9H-beta-carbolin-6-yl)-amine
CID 364142
3-[(4-Phenylpiperazino)methyl]-1h-indole
CID 233952
9-Mono-N'-methylnorharman
CID 3036890
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 10172517

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 153168507) is 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CCc1c(C#CCNc2ccc(C(C)(C)C#N)nc2)[nH]c2cc(CCC3CCN(C)CC3)ccc12.
What is the InChIKey of 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is WDSUHSYFZHBJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5/c1-5-25-26-12-10-23(9-8-22-14-17-35(4)18-15-22)19-28(26)34-27(25)7-6-16-32-24-11-13-29(33-20-24)30(2,3)21-31/h10-13,19-20,22,32,34H,5,8-9,14-18H2,1-4H3.
What are the key properties of 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 467.66 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-ethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-1H-indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 153168507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).