2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)

C34H44N6Y2-2 — CID 162094016

IUPAC2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)
SMILESC#CCN(C)Cc1[nH]c2c(C)cc(C)cc2c1CC[NH-].C=C1CN(C)C[C@@]23[N-]CC[C@@]12c1cc(C)cc(C)c1N3.[Y].[Y]
InChIInChI=1S/2C17H22N3.2Y/c1-11-7-12(2)15-14(8-11)16-5-6-18-17(16,19-15)10-20(4)9-13(16)3;1-5-8-20(4)11-16-14(6-7-18)15-10-12(2)9-13(3)17(15)19-16;;/h7-8,19H,3,5-6,9-10H2,1-2,4H3;1,9-10,18-19H,6-8,11H2,2-4H3;;/q2*-1;;/t16-,17-;;;/m0.../s1
InChIKeySTITYHDBRBSVMM-YKRIILNKSA-N
MW714.58 g/mol
LogP6.38
Rot. Bonds5

About 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)

2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) (PubChem CID 162094016) has the molecular formula C34H44N6Y2-2 and a molecular weight of 714.58 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium).

Molecular Properties

Compound Name2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)
PubChem CID162094016
Molecular FormulaC34H44N6Y2-2
Molecular Weight714.58 g/mol
Exact Mass714.18
IUPAC Name2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)
SMILESC#CCN(C)Cc1[nH]c2c(C)cc(C)cc2c1CC[NH-].C=C1CN(C)C[C@@]23[N-]CC[C@@]12c1cc(C)cc(C)c1N3.[Y].[Y]
InChIInChI=1S/2C17H22N3.2Y/c1-11-7-12(2)15-14(8-11)16-5-6-18-17(16,19-15)10-20(4)9-13(16)3;1-5-8-20(4)11-16-14(6-7-18)15-10-12(2)9-13(3)17(15)19-16;;/h7-8,19H,3,5-6,9-10H2,1-2,4H3;1,9-10,18-19H,6-8,11H2,2-4H3;;/q2*-1;;/t16-,17-;;;/m0.../s1
InChIKeySTITYHDBRBSVMM-YKRIILNKSA-N
XLogP6.38
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)?
The IUPAC name of 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) (CID 162094016) is 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium).
What is the SMILES notation for 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)?
The canonical SMILES for 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) is C#CCN(C)Cc1[nH]c2c(C)cc(C)cc2c1CC[NH-].C=C1CN(C)C[C@@]23[N-]CC[C@@]12c1cc(C)cc(C)c1N3.[Y].[Y].
What is the InChIKey of 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)?
The InChIKey is STITYHDBRBSVMM-YKRIILNKSA-N. The full InChI is InChI=1S/2C17H22N3.2Y/c1-11-7-12(2)15-14(8-11)16-5-6-18-17(16,19-15)10-20(4)9-13(16)3;1-5-8-20(4)11-16-14(6-7-18)15-10-12(2)9-13(3)17(15)19-16;;/h7-8,19H,3,5-6,9-10H2,1-2,4H3;1,9-10,18-19H,6-8,11H2,2-4H3;;/q2*-1;;/t16-,17-;;;/m0.../s1.
What are the key properties of 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium)?
2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) has a molecular weight of 714.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-[[methyl(prop-2-ynyl)amino]methyl]-1H-indol-3-yl]ethylazanide;(1S,9R)-4,6,11-trimethyl-13-methylidene-8,11-diaza-16-azanidatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene;bis(yttrium) is sourced from PubChem (CID 162094016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).