ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol

C73H65N13O5 — CID 158092296

IUPACethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
SMILES[C-]#[N+]c1c[nH]c2cc(/C(=C/C(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CC(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCNC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCO)c3ccccn3)ccc12
InChIInChI=1S/C19H17N3O2.C19H15N3O2.C18H18N4.C17H15N3O/c2*1-3-24-19(23)11-15(16-6-4-5-9-21-16)13-7-8-14-17(10-13)22-12-18(14)20-2;1-19-10-8-14(16-5-3-4-9-21-16)13-6-7-15-17(11-13)22-12-18(15)20-2;1-18-17-11-20-16-10-12(5-6-14(16)17)13(7-9-21)15-4-2-3-8-19-15/h4-10,12,15,22H,3,11H2,1H3;4-12,22H,3H2,1H3;3-7,9,11-12,14,19,22H,8,10H2,1H3;2-6,8,10-11,13,20-21H,7,9H2/b;15-11-;;
InChIKeyFOGHAPVXHRSCCM-ZQIKFQSFSA-N
MW1204.41 g/mol
LogP15.79
Rot. Bonds18

About ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol

ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol (PubChem CID 158092296) has the molecular formula C73H65N13O5 and a molecular weight of 1204.41 g/mol. Its IUPAC name is ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Nameethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
PubChem CID158092296
Molecular FormulaC73H65N13O5
Molecular Weight1204.41 g/mol
Exact Mass1203.52
IUPAC Nameethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
SMILES[C-]#[N+]c1c[nH]c2cc(/C(=C/C(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CC(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCNC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCO)c3ccccn3)ccc12
InChIInChI=1S/C19H17N3O2.C19H15N3O2.C18H18N4.C17H15N3O/c2*1-3-24-19(23)11-15(16-6-4-5-9-21-16)13-7-8-14-17(10-13)22-12-18(14)20-2;1-19-10-8-14(16-5-3-4-9-21-16)13-6-7-15-17(11-13)22-12-18(15)20-2;1-18-17-11-20-16-10-12(5-6-14(16)17)13(7-9-21)15-4-2-3-8-19-15/h4-10,12,15,22H,3,11H2,1H3;4-12,22H,3H2,1H3;3-7,9,11-12,14,19,22H,8,10H2,1H3;2-6,8,10-11,13,20-21H,7,9H2/b;15-11-;;
InChIKeyFOGHAPVXHRSCCM-ZQIKFQSFSA-N
XLogP15.79
TPSA217.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.41
LogP ≤ 515.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol with MolForge

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Related Compounds

methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate
CID 54155462
bis[3-(1-benzylpiperidin-4-yl)-3-(1H-indol-6-yl)propanoyl] (E)-but-2-enedioate
CID 88385033
4-bromo-1H-indole;4-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-4-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-4-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-4-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-4-yl)-3-phenylpropan-1-ol
CID 157112844
6-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536513
6-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylpropanoate;ethyl (E)-3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-phenylpropan-1-ol;6-[3-(methylamino)-1-phenylpropyl]-1H-indole-3-carboxamide
CID 157536514
ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate;ethyl (Z)-3-(1H-indol-6-yl)-3-pyridin-3-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate
CID 157582757
ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate;ethyl 3-(1H-indol-6-yl)-3-pyridin-3-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-3-ylpropanoate
CID 157582758
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol
CID 158092295
5-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-5-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol
CID 158103827
ethyl (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-2-ylpropanoate;methylamino (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
CID 159049568
ethyl 3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;methylamino 3-(1H-indol-6-yl)-3-pyridin-2-ylpropanoate;methylamino (Z)-3-(1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
CID 159049569
ethyl (Z)-3-(1H-indazol-6-yl)-3-pyridin-3-ylprop-2-enoate;3-(1H-indazol-6-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;3-(1H-indazol-6-yl)-3-pyridin-3-ylpropan-1-ol;(Z)-3-(1H-indazol-6-yl)-3-pyridin-3-ylprop-2-en-1-ol;methane
CID 160418724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol?
The IUPAC name of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol (CID 158092296) is ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol?
The canonical SMILES for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol is [C-]#[N+]c1c[nH]c2cc(/C(=C/C(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CC(=O)OCC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCNC)c3ccccn3)ccc12.[C-]#[N+]c1c[nH]c2cc(C(CCO)c3ccccn3)ccc12.
What is the InChIKey of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol?
The InChIKey is FOGHAPVXHRSCCM-ZQIKFQSFSA-N. The full InChI is InChI=1S/C19H17N3O2.C19H15N3O2.C18H18N4.C17H15N3O/c2*1-3-24-19(23)11-15(16-6-4-5-9-21-16)13-7-8-14-17(10-13)22-12-18(14)20-2;1-19-10-8-14(16-5-3-4-9-21-16)13-6-7-15-17(11-13)22-12-18(15)20-2;1-18-17-11-20-16-10-12(5-6-14(16)17)13(7-9-21)15-4-2-3-8-19-15/h4-10,12,15,22H,3,11H2,1H3;4-12,22H,3H2,1H3;3-7,9,11-12,14,19,22H,8,10H2,1H3;2-6,8,10-11,13,20-21H,7,9H2/b;15-11-;;.
What are the key properties of ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol?
ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol has a molecular weight of 1204.41 g/mol, XLogP of 15.79, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate;3-(3-isocyano-1H-indol-6-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine;3-(3-isocyano-1H-indol-6-yl)-3-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 158092296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).