tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate

C29H29N3O6S — CID 22477312

IUPACtert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1cc3c(OC)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C29H29N3O6S/c1-18-7-10-20(11-8-18)39(34,35)32-25(16-22-26(37-6)13-14-30-27(22)32)23-17-31(28(33)38-29(2,3)4)24-12-9-19(36-5)15-21(23)24/h7-17H,1-6H3
InChIKeyBRPGFFZFIUSCME-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate

tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (PubChem CID 22477312) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
PubChem CID22477312
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1cc3c(OC)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C29H29N3O6S/c1-18-7-10-20(11-8-18)39(34,35)32-25(16-22-26(37-6)13-14-30-27(22)32)23-17-31(28(33)38-29(2,3)4)24-12-9-19(36-5)15-21(23)24/h7-17H,1-6H3
InChIKeyBRPGFFZFIUSCME-UHFFFAOYSA-N
XLogP6.00
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (CID 22477312) is tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is COc1ccc2c(c1)c(-c1cc3c(OC)ccnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The InChIKey is BRPGFFZFIUSCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-18-7-10-20(11-8-18)39(34,35)32-25(16-22-26(37-6)13-14-30-27(22)32)23-17-31(28(33)38-29(2,3)4)24-12-9-19(36-5)15-21(23)24/h7-17H,1-6H3.
What are the key properties of tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 22477312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).