tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H30FN3O3 — CID 138742339

IUPACtert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1[nH]c2c(C(N)O)cc(F)c(-c3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2c1C
InChIInChI=1S/C25H30FN3O3/c1-13-14(2)28-22-18(23(27)30)11-19(26)21(20(13)22)17-8-6-7-15-12-29(10-9-16(15)17)24(31)32-25(3,4)5/h6-8,11,23,28,30H,9-10,12,27H2,1-5H3
InChIKeyYJSJIHBKEFPLPY-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138742339) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138742339
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Nametert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1[nH]c2c(C(N)O)cc(F)c(-c3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2c1C
InChIInChI=1S/C25H30FN3O3/c1-13-14(2)28-22-18(23(27)30)11-19(26)21(20(13)22)17-8-6-7-15-12-29(10-9-16(15)17)24(31)32-25(3,4)5/h6-8,11,23,28,30H,9-10,12,27H2,1-5H3
InChIKeyYJSJIHBKEFPLPY-UHFFFAOYSA-N
XLogP4.83
TPSA91.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 138574645
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
CID 121300351
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138742339) is tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1[nH]c2c(C(N)O)cc(F)c(-c3cccc4c3CCN(C(=O)OC(C)(C)C)C4)c2c1C.
What is the InChIKey of tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YJSJIHBKEFPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-13-14(2)28-22-18(23(27)30)11-19(26)21(20(13)22)17-8-6-7-15-12-29(10-9-16(15)17)24(31)32-25(3,4)5/h6-8,11,23,28,30H,9-10,12,27H2,1-5H3.
What are the key properties of tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 4.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138742339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).