3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione

C45H31ClN10O2 — CID 59815019

IUPAC3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(-c3cccnc3)c3ccc(Cl)cc23)=C1c1nn(CCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C45H31ClN10O2/c46-32-22-23-37-35(27-32)42(51-55(37)33-19-12-25-47-28-33)40-39(43(57)48-44(40)58)41-34-20-10-11-21-36(34)54(50-41)26-24-38-49-52-53-56(38)45(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-23,25,27-28H,24,26H2,(H,48,57,58)
InChIKeyBCZMDGACZDEDAC-UHFFFAOYSA-N
MW779.26 g/mol
LogP7.06
Rot. Bonds10

About 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione

3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 59815019) has the molecular formula C45H31ClN10O2 and a molecular weight of 779.26 g/mol. Its IUPAC name is 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID59815019
Molecular FormulaC45H31ClN10O2
Molecular Weight779.26 g/mol
Exact Mass778.23
IUPAC Name3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(-c3cccnc3)c3ccc(Cl)cc23)=C1c1nn(CCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C45H31ClN10O2/c46-32-22-23-37-35(27-32)42(51-55(37)33-19-12-25-47-28-33)40-39(43(57)48-44(40)58)41-34-20-10-11-21-36(34)54(50-41)26-24-38-49-52-53-56(38)45(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-23,25,27-28H,24,26H2,(H,48,57,58)
InChIKeyBCZMDGACZDEDAC-UHFFFAOYSA-N
XLogP7.06
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.26
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione (CID 59815019) is 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2nn(-c3cccnc3)c3ccc(Cl)cc23)=C1c1nn(CCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is BCZMDGACZDEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31ClN10O2/c46-32-22-23-37-35(27-32)42(51-55(37)33-19-12-25-47-28-33)40-39(43(57)48-44(40)58)41-34-20-10-11-21-36(34)54(50-41)26-24-38-49-52-53-56(38)45(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-23,25,27-28H,24,26H2,(H,48,57,58).
What are the key properties of 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 779.26 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-pyridin-3-ylindazol-3-yl)-4-[1-[2-(1-trityltetrazol-5-yl)ethyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 59815019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).