tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate

C27H39BrClN3O4S — CID 171613105

IUPACtert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)CCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
InChIInChI=1S/C27H39BrClN3O4S/c1-27(2,3)36-26(33)31-12-8-9-19(17-31)18-37(34)14-7-5-10-20-22(29)15-23-21(25(20)28)16-30-32(23)24-11-4-6-13-35-24/h15-16,19,24H,4-14,17-18H2,1-3H3/t19-,24?,37?/m1/s1
InChIKeyKWBJJKXUHINHDE-IXGKSBLTSA-N
MW617.05 g/mol
LogP6.87
Rot. Bonds8

About tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate (PubChem CID 171613105) has the molecular formula C27H39BrClN3O4S and a molecular weight of 617.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
PubChem CID171613105
Molecular FormulaC27H39BrClN3O4S
Molecular Weight617.05 g/mol
Exact Mass615.15
IUPAC Nametert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)CCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
InChIInChI=1S/C27H39BrClN3O4S/c1-27(2,3)36-26(33)31-12-8-9-19(17-31)18-37(34)14-7-5-10-20-22(29)15-23-21(25(20)28)16-30-32(23)24-11-4-6-13-35-24/h15-16,19,24H,4-14,17-18H2,1-3H3/t19-,24?,37?/m1/s1
InChIKeyKWBJJKXUHINHDE-IXGKSBLTSA-N
XLogP6.87
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473
tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613116
tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
CID 171613400
tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171613467
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
CID 171613149
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
CID 177285111
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
CID 177285066
tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 177330045
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 171613551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate (CID 171613105) is tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CS(=O)CCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is KWBJJKXUHINHDE-IXGKSBLTSA-N. The full InChI is InChI=1S/C27H39BrClN3O4S/c1-27(2,3)36-26(33)31-12-8-9-19(17-31)18-37(34)14-7-5-10-20-22(29)15-23-21(25(20)28)16-30-32(23)24-11-4-6-13-35-24/h15-16,19,24H,4-14,17-18H2,1-3H3/t19-,24?,37?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 617.05 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171613105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).