3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione

C29H24ClFN6O5S — CID 58331574

IUPAC3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione
SMILESCc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)CS(=O)(=O)CCN)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C29H24ClFN6O5S/c1-15-8-19-24(11-21(15)31)36(13-17-9-16-12-33-35-23(16)10-20(17)30)27(25(38)14-43(41,42)7-6-32)26(19)37-28(39)18-4-2-3-5-22(18)34-29(37)40/h2-5,8-12H,6-7,13-14,32H2,1H3,(H,33,35)(H,34,40)
InChIKeyMCBAFRHAMMHRPF-UHFFFAOYSA-N
MW623.07 g/mol
LogP3.22
Rot. Bonds8

About 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione

3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione (PubChem CID 58331574) has the molecular formula C29H24ClFN6O5S and a molecular weight of 623.07 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione
PubChem CID58331574
Molecular FormulaC29H24ClFN6O5S
Molecular Weight623.07 g/mol
Exact Mass622.12
IUPAC Name3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione
SMILESCc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)CS(=O)(=O)CCN)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C29H24ClFN6O5S/c1-15-8-19-24(11-21(15)31)36(13-17-9-16-12-33-35-23(16)10-20(17)30)27(25(38)14-43(41,42)7-6-32)26(19)37-28(39)18-4-2-3-5-22(18)34-29(37)40/h2-5,8-12H,6-7,13-14,32H2,1H3,(H,33,35)(H,34,40)
InChIKeyMCBAFRHAMMHRPF-UHFFFAOYSA-N
XLogP3.22
TPSA165.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.07
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione (CID 58331574) is 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione is Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)CS(=O)(=O)CCN)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F.
What is the InChIKey of 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione?
The InChIKey is MCBAFRHAMMHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O5S/c1-15-8-19-24(11-21(15)31)36(13-17-9-16-12-33-35-23(16)10-20(17)30)27(25(38)14-43(41,42)7-6-32)26(19)37-28(39)18-4-2-3-5-22(18)34-29(37)40/h2-5,8-12H,6-7,13-14,32H2,1H3,(H,33,35)(H,34,40).
What are the key properties of 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione?
3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione has a molecular weight of 623.07 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-aminoethylsulfonyl)acetyl]-1-[(6-chloro-1H-indazol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58331574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).