tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate

C29H30N4O5S — CID 56592106

IUPACtert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N4O5S/c1-17(2)39(35,36)21-10-7-18(8-11-21)23-16-31-27-26(32-23)22(15-30-27)25-14-19-13-20(37-6)9-12-24(19)33(25)28(34)38-29(3,4)5/h7-17H,1-6H3,(H,30,31)
InChIKeyLABOHYCTJBVJBB-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate

tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate (PubChem CID 56592106) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate
PubChem CID56592106
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Nametert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N4O5S/c1-17(2)39(35,36)21-10-7-18(8-11-21)23-16-31-27-26(32-23)22(15-30-27)25-14-19-13-20(37-6)9-12-24(19)33(25)28(34)38-29(3,4)5/h7-17H,1-6H3,(H,30,31)
InChIKeyLABOHYCTJBVJBB-UHFFFAOYSA-N
XLogP6.22
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate (CID 56592106) is tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate is COc1ccc2c(c1)cc(-c1c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc13)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate?
The InChIKey is LABOHYCTJBVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-17(2)39(35,36)21-10-7-18(8-11-21)23-16-31-27-26(32-23)22(15-30-27)25-14-19-13-20(37-6)9-12-24(19)33(25)28(34)38-29(3,4)5/h7-17H,1-6H3,(H,30,31).
What are the key properties of tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate?
tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]indole-1-carboxylate is sourced from PubChem (CID 56592106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).