2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C28H33N5O — CID 130338368

IUPAC2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCCn1c(C#CCNc2ccc(C(C)(C)C#N)nc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C28H33N5O/c1-4-33-25(6-5-13-30-24-8-10-27(32-19-24)28(2,3)20-29)17-22-16-21(7-9-26(22)33)18-31-23-11-14-34-15-12-23/h7-10,16-17,19,23,30-31H,4,11-15,18H2,1-3H3
InChIKeyFEZHDDYUMSZMTO-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.59
Rot. Bonds7

About 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338368) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130338368
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCCn1c(C#CCNc2ccc(C(C)(C)C#N)nc2)cc2cc(CNC3CCOCC3)ccc21
InChIInChI=1S/C28H33N5O/c1-4-33-25(6-5-13-30-24-8-10-27(32-19-24)28(2,3)20-29)17-22-16-21(7-9-26(22)33)18-31-23-11-14-34-15-12-23/h7-10,16-17,19,23,30-31H,4,11-15,18H2,1-3H3
InChIKeyFEZHDDYUMSZMTO-UHFFFAOYSA-N
XLogP4.59
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338368) is 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CCn1c(C#CCNc2ccc(C(C)(C)C#N)nc2)cc2cc(CNC3CCOCC3)ccc21.
What is the InChIKey of 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is FEZHDDYUMSZMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-4-33-25(6-5-13-30-24-8-10-27(32-19-24)28(2,3)20-29)17-22-16-21(7-9-26(22)33)18-31-23-11-14-34-15-12-23/h7-10,16-17,19,23,30-31H,4,11-15,18H2,1-3H3.
What are the key properties of 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 455.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).