ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile

C23H24N4 — CID 142352015

IUPACethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile
SMILESC=C.C=C(C)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1
InChIInChI=1S/C21H20N4.C2H4/c1-14(2)24-17-10-19-18-9-15(12-22)6-7-20(18)25(21(19)11-17)13-16-5-3-4-8-23-16;1-2/h3-9,17,24H,1,10-11,13H2,2H3;1-2H2/t17-;/m0./s1
InChIKeyVNOMWRUUKDAVFA-LMOVPXPDSA-N
MW356.47 g/mol
LogP4.35
Rot. Bonds4

About ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile

ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile (PubChem CID 142352015) has the molecular formula C23H24N4 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile.

Molecular Properties

Compound Nameethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile
PubChem CID142352015
Molecular FormulaC23H24N4
Molecular Weight356.47 g/mol
Exact Mass356.20
IUPAC Nameethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile
SMILESC=C.C=C(C)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1
InChIInChI=1S/C21H20N4.C2H4/c1-14(2)24-17-10-19-18-9-15(12-22)6-7-20(18)25(21(19)11-17)13-16-5-3-4-8-23-16;1-2/h3-9,17,24H,1,10-11,13H2,2H3;1-2H2/t17-;/m0./s1
InChIKeyVNOMWRUUKDAVFA-LMOVPXPDSA-N
XLogP4.35
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile?
The IUPAC name of ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile (CID 142352015) is ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile.
What is the SMILES notation for ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile?
The canonical SMILES for ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile is C=C.C=C(C)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1.
What is the InChIKey of ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile?
The InChIKey is VNOMWRUUKDAVFA-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20N4.C2H4/c1-14(2)24-17-10-19-18-9-15(12-22)6-7-20(18)25(21(19)11-17)13-16-5-3-4-8-23-16;1-2/h3-9,17,24H,1,10-11,13H2,2H3;1-2H2/t17-;/m0./s1.
What are the key properties of ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile?
ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile has a molecular weight of 356.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(2S)-2-(prop-1-en-2-ylamino)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile is sourced from PubChem (CID 142352015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).