tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate

C23H24N2O4S — CID 11080394

IUPACtert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
SMILESCc1c2c3ccccc3n(S(=O)(=O)c3ccccc3)c2c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24N2O4S/c1-15-20-18-13-9-10-14-19(18)25(30(27,28)17-11-7-6-8-12-17)21(20)16(2)24(15)22(26)29-23(3,4)5/h6-14H,1-5H3
InChIKeyBNYDLAKAGYCIFT-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate

tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate (PubChem CID 11080394) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
PubChem CID11080394
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Nametert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
SMILESCc1c2c3ccccc3n(S(=O)(=O)c3ccccc3)c2c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24N2O4S/c1-15-20-18-13-9-10-14-19(18)25(30(27,28)17-11-7-6-8-12-17)21(20)16(2)24(15)22(26)29-23(3,4)5/h6-14H,1-5H3
InChIKeyBNYDLAKAGYCIFT-UHFFFAOYSA-N
XLogP5.23
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate (CID 11080394) is tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate is Cc1c2c3ccccc3n(S(=O)(=O)c3ccccc3)c2c(C)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate?
The InChIKey is BNYDLAKAGYCIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-20-18-13-9-10-14-19(18)25(30(27,28)17-11-7-6-8-12-17)21(20)16(2)24(15)22(26)29-23(3,4)5/h6-14H,1-5H3.
What are the key properties of tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate?
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11080394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).