tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate

C27H32N4O4 — CID 175973416

IUPACtert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate
SMILESCOc1ccc2c(c1C(C)(C)C)[C@]1(C[C@H]1c1ccc3c(N)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2
InChIInChI=1S/C27H32N4O4/c1-25(2,3)21-19(34-7)11-10-17-20(21)27(23(32)29-17)13-16(27)14-8-9-15-18(12-14)31(30-22(15)28)24(33)35-26(4,5)6/h8-12,16H,13H2,1-7H3,(H2,28,30)(H,29,32)/t16-,27+/m0/s1
InChIKeyCNTDBNRBNJGRSN-RKOGDMNLSA-N
MW476.58 g/mol
LogP5.09
Rot. Bonds2

About tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate

tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate (PubChem CID 175973416) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate
PubChem CID175973416
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nametert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate
SMILESCOc1ccc2c(c1C(C)(C)C)[C@]1(C[C@H]1c1ccc3c(N)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2
InChIInChI=1S/C27H32N4O4/c1-25(2,3)21-19(34-7)11-10-17-20(21)27(23(32)29-17)13-16(27)14-8-9-15-18(12-14)31(30-22(15)28)24(33)35-26(4,5)6/h8-12,16H,13H2,1-7H3,(H2,28,30)(H,29,32)/t16-,27+/m0/s1
InChIKeyCNTDBNRBNJGRSN-RKOGDMNLSA-N
XLogP5.09
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174159570
2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174218287
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
CID 163666539
tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129160
tert-butyl 4-[4-[6-(5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)-1H-indazol-3-yl]phenyl]piperidine-1-carboxylate
CID 123381570
(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 170329053
tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129108
tert-butyl 3-amino-6-(2-chloro-4-fluoroanilino)indazole-1-carboxylate
CID 166969178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate (CID 175973416) is tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate is COc1ccc2c(c1C(C)(C)C)[C@]1(C[C@H]1c1ccc3c(N)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2.
What is the InChIKey of tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate?
The InChIKey is CNTDBNRBNJGRSN-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-25(2,3)21-19(34-7)11-10-17-20(21)27(23(32)29-17)13-16(27)14-8-9-15-18(12-14)31(30-22(15)28)24(33)35-26(4,5)6/h8-12,16H,13H2,1-7H3,(H2,28,30)(H,29,32)/t16-,27+/m0/s1.
What are the key properties of tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate?
tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6-[(1'S,3R)-4-tert-butyl-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]indazole-1-carboxylate is sourced from PubChem (CID 175973416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).