[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C14H17BClNO5 — CID 58346965

IUPAC[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOc1ccc(Cl)c2cc(B(O)O)n(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C14H17BClNO5/c1-14(2,3)22-13(18)17-11(15(19)20)7-8-9(16)5-6-10(21-4)12(8)17/h5-7,19-20H,1-4H3
InChIKeyCLFYSKWECRZQTM-UHFFFAOYSA-N
MW325.56 g/mol
LogP1.77
Rot. Bonds2

About [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 58346965) has the molecular formula C14H17BClNO5 and a molecular weight of 325.56 g/mol. Its IUPAC name is [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID58346965
Molecular FormulaC14H17BClNO5
Molecular Weight325.56 g/mol
Exact Mass325.09
IUPAC Name[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCOc1ccc(Cl)c2cc(B(O)O)n(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C14H17BClNO5/c1-14(2,3)22-13(18)17-11(15(19)20)7-8-9(16)5-6-10(21-4)12(8)17/h5-7,19-20H,1-4H3
InChIKeyCLFYSKWECRZQTM-UHFFFAOYSA-N
XLogP1.77
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.56
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
magnesium;tert-butyl 4-chloro-7-methoxyindole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-7-methoxy-1H-indole;[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;4-chloro-1-methoxy-2-nitrobenzene;4-chloro-2-nitrophenol;ethene;oxolane;bromide
CID 157293142
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
CID 129244554
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 160846133
2-(4-chloro-7-methoxy-1-methylindol-2-yl)propan-2-amine
CID 84634779
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
(2,6-dichloro-3-methoxyphenyl)boronic acid
CID 57497288

Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 58346965) is [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is COc1ccc(Cl)c2cc(B(O)O)n(C(=O)OC(C)(C)C)c12.
What is the InChIKey of [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is CLFYSKWECRZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClNO5/c1-14(2,3)22-13(18)17-11(15(19)20)7-8-9(16)5-6-10(21-4)12(8)17/h5-7,19-20H,1-4H3.
What are the key properties of [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 325.56 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 58346965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).