2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide

C73H58N12O3 — CID 90962302

IUPAC2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide
SMILESNC(=O)c1ccccc1C(=CCc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)N(C(=O)C=Cc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIInChI=1S/C73H58N12O3/c74-70(87)60-32-14-13-31-59(60)64(84(66(86)41-35-49-19-5-1-6-20-49)58-30-18-23-52(44-58)68-61-45-53(71-75-47-77-80-71)36-38-63(61)78-79-68)39-34-50-21-17-22-51(43-50)69-62-46-54(37-40-65(62)85(81-69)67-33-15-16-42-88-67)72-76-48-83(82-72)73(55-24-7-2-8-25-55,56-26-9-3-10-27-56)57-28-11-4-12-29-57/h1-14,17-32,35-41,43-48,67H,15-16,33-34,42H2,(H2,74,87)(H,78,79)(H,75,77,80)
InChIKeyYBXAPJYYSCWOJT-UHFFFAOYSA-N
MW1151.35 g/mol
LogP14.26
Rot. Bonds17

About 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide

2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide (PubChem CID 90962302) has the molecular formula C73H58N12O3 and a molecular weight of 1151.35 g/mol. Its IUPAC name is 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide.

Molecular Properties

Compound Name2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide
PubChem CID90962302
Molecular FormulaC73H58N12O3
Molecular Weight1151.35 g/mol
Exact Mass1150.48
IUPAC Name2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide
SMILESNC(=O)c1ccccc1C(=CCc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)N(C(=O)C=Cc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIInChI=1S/C73H58N12O3/c74-70(87)60-32-14-13-31-59(60)64(84(66(86)41-35-49-19-5-1-6-20-49)58-30-18-23-52(44-58)68-61-45-53(71-75-47-77-80-71)36-38-63(61)78-79-68)39-34-50-21-17-22-51(43-50)69-62-46-54(37-40-65(62)85(81-69)67-33-15-16-42-88-67)72-76-48-83(82-72)73(55-24-7-2-8-25-55,56-26-9-3-10-27-56)57-28-11-4-12-29-57/h1-14,17-32,35-41,43-48,67H,15-16,33-34,42H2,(H2,74,87)(H,78,79)(H,75,77,80)
InChIKeyYBXAPJYYSCWOJT-UHFFFAOYSA-N
XLogP14.26
TPSA191.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.35
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide?
The IUPAC name of 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide (CID 90962302) is 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide.
What is the SMILES notation for 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide?
The canonical SMILES for 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide is NC(=O)c1ccccc1C(=CCc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)N(C(=O)C=Cc1ccccc1)c1cccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1.
What is the InChIKey of 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide?
The InChIKey is YBXAPJYYSCWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H58N12O3/c74-70(87)60-32-14-13-31-59(60)64(84(66(86)41-35-49-19-5-1-6-20-49)58-30-18-23-52(44-58)68-61-45-53(71-75-47-77-80-71)36-38-63(61)78-79-68)39-34-50-21-17-22-51(43-50)69-62-46-54(37-40-65(62)85(81-69)67-33-15-16-42-88-67)72-76-48-83(82-72)73(55-24-7-2-8-25-55,56-26-9-3-10-27-56)57-28-11-4-12-29-57/h1-14,17-32,35-41,43-48,67H,15-16,33-34,42H2,(H2,74,87)(H,78,79)(H,75,77,80).
What are the key properties of 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide?
2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide has a molecular weight of 1151.35 g/mol, XLogP of 14.26, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]-1-[N-(3-phenylprop-2-enoyl)-3-[5-(4H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]anilino]prop-1-enyl]benzamide is sourced from PubChem (CID 90962302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).