tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate

C32H40BrN4O4+ — CID 142593920

IUPACtert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate
SMILESCCc1c(-c2cc[n+](C(=O)OC(C)(C)C)c3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C32H39BrN4O4/c1-8-21-23-17-20(19-11-14-36(15-12-19)29(38)40-31(2,3)4)9-10-25(23)35-27(21)22-13-16-37(30(39)41-32(5,6)7)28-26(22)24(33)18-34-28/h9-10,13,16-19H,8,11-12,14-15H2,1-7H3,(H,34,35)/p+1
InChIKeyHFRBNKVSZSPGMM-UHFFFAOYSA-O
MW624.60 g/mol
LogP7.83
Rot. Bonds3

About tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate

tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate (PubChem CID 142593920) has the molecular formula C32H40BrN4O4+ and a molecular weight of 624.60 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate
PubChem CID142593920
Molecular FormulaC32H40BrN4O4+
Molecular Weight624.60 g/mol
Exact Mass623.22
IUPAC Nametert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate
SMILESCCc1c(-c2cc[n+](C(=O)OC(C)(C)C)c3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C32H39BrN4O4/c1-8-21-23-17-20(19-11-14-36(15-12-19)29(38)40-31(2,3)4)9-10-25(23)35-27(21)22-13-16-37(30(39)41-32(5,6)7)28-26(22)24(33)18-34-28/h9-10,13,16-19H,8,11-12,14-15H2,1-7H3,(H,34,35)/p+1
InChIKeyHFRBNKVSZSPGMM-UHFFFAOYSA-O
XLogP7.83
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate (CID 142593920) is tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate is CCc1c(-c2cc[n+](C(=O)OC(C)(C)C)c3[nH]cc(Br)c23)[nH]c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate?
The InChIKey is HFRBNKVSZSPGMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39BrN4O4/c1-8-21-23-17-20(19-11-14-36(15-12-19)29(38)40-31(2,3)4)9-10-25(23)35-27(21)22-13-16-37(30(39)41-32(5,6)7)28-26(22)24(33)18-34-28/h9-10,13,16-19H,8,11-12,14-15H2,1-7H3,(H,34,35)/p+1.
What are the key properties of tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate?
tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate has a molecular weight of 624.60 g/mol, XLogP of 7.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate is sourced from PubChem (CID 142593920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).