methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate

C35H26N4O4 — CID 138559888

IUPACmethyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/b18-17+
InChIKeySMEWWQVNMSZARW-ISLYRVAYSA-N
MW566.62 g/mol
LogP7.03
Rot. Bonds8

About methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate

methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate (PubChem CID 138559888) has the molecular formula C35H26N4O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
PubChem CID138559888
Molecular FormulaC35H26N4O4
Molecular Weight566.62 g/mol
Exact Mass566.20
IUPAC Namemethyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/b18-17+
InChIKeySMEWWQVNMSZARW-ISLYRVAYSA-N
XLogP7.03
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate (CID 138559888) is methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
The InChIKey is SMEWWQVNMSZARW-ISLYRVAYSA-N. The full InChI is InChI=1S/C35H26N4O4/c1-43-33(40)18-17-26-23-30-32(24-31(26)39(41)42)38(37-34(30)25-19-21-36-22-20-25)35(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3/b18-17+.
What are the key properties of methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate?
methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate has a molecular weight of 566.62 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate is sourced from PubChem (CID 138559888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).