7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C42H33N5O5S — CID 71143579

IUPAC7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc([N+](=O)[O-])c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H33N5O5S/c1-28(2)53(51,52)34-23-21-29(22-24-34)35-25-43-40-39(44-35)37(45-26-30-13-12-20-36(47(49)50)38(30)41(45)48)27-46(40)42(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-25,27-28H,26H2,1-2H3
InChIKeyDZQYCXMASSPWNW-UHFFFAOYSA-N
MW719.82 g/mol
LogP8.19
Rot. Bonds9

About 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143579) has the molecular formula C42H33N5O5S and a molecular weight of 719.82 g/mol. Its IUPAC name is 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143579
Molecular FormulaC42H33N5O5S
Molecular Weight719.82 g/mol
Exact Mass719.22
IUPAC Name7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc([N+](=O)[O-])c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H33N5O5S/c1-28(2)53(51,52)34-23-21-29(22-24-34)35-25-43-40-39(44-35)37(45-26-30-13-12-20-36(47(49)50)38(30)41(45)48)27-46(40)42(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-25,27-28H,26H2,1-2H3
InChIKeyDZQYCXMASSPWNW-UHFFFAOYSA-N
XLogP8.19
TPSA128.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143579) is 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc([N+](=O)[O-])c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is DZQYCXMASSPWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N5O5S/c1-28(2)53(51,52)34-23-21-29(22-24-34)35-25-43-40-39(44-35)37(45-26-30-13-12-20-36(47(49)50)38(30)41(45)48)27-46(40)42(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-25,27-28H,26H2,1-2H3.
What are the key properties of 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 719.82 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).