2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide

C26H25N5O6S — CID 166128506

IUPAC2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(OC)c(S(N)(=O)=O)cc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C26H25N5O6S/c1-35-14-5-7-18-16(9-14)26(25(32)29-18)12-17(26)13-4-6-15-19(8-13)30-31-24(15)28-20-10-22(37-3)23(38(27,33)34)11-21(20)36-2/h4-11,17H,12H2,1-3H3,(H,29,32)(H2,27,33,34)(H2,28,30,31)/t17-,26-/m0/s1
InChIKeyUSCOCXHLSIVHKU-QLXKLKPCSA-N
MW535.58 g/mol
LogP3.36
Rot. Bonds7

About 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide

2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide (PubChem CID 166128506) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide
PubChem CID166128506
Molecular FormulaC26H25N5O6S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC Name2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(OC)c(S(N)(=O)=O)cc4OC)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C26H25N5O6S/c1-35-14-5-7-18-16(9-14)26(25(32)29-18)12-17(26)13-4-6-15-19(8-13)30-31-24(15)28-20-10-22(37-3)23(38(27,33)34)11-21(20)36-2/h4-11,17H,12H2,1-3H3,(H,29,32)(H2,27,33,34)(H2,28,30,31)/t17-,26-/m0/s1
InChIKeyUSCOCXHLSIVHKU-QLXKLKPCSA-N
XLogP3.36
TPSA157.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-methoxy-3-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N-methylbenzamide
CID 166129028
5-methoxy-6-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N,N-dimethylpyridine-3-sulfonamide
CID 166128892
(2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166129177
(2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166129270
(2'S,3S)-2'-[3-[(5-chloro-2-methyl-4-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 170328876
2'-[3-[(5-chloropyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166129145
5-methoxy-6-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N-(3-methyloxetan-3-yl)pyridine-3-sulfonamide
CID 166128783
(2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 171506799
6-methoxy-5-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
CID 166129501
2'-[3-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 174218288
6-methoxy-5-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]-N,N-dimethylpyridine-3-carboxamide
CID 166129520
(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166128644

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide (CID 166128506) is 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(OC)c(S(N)(=O)=O)cc4OC)n[nH]c3c1)C(=O)N2.
What is the InChIKey of 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide?
The InChIKey is USCOCXHLSIVHKU-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-35-14-5-7-18-16(9-14)26(25(32)29-18)12-17(26)13-4-6-15-19(8-13)30-31-24(15)28-20-10-22(37-3)23(38(27,33)34)11-21(20)36-2/h4-11,17H,12H2,1-3H3,(H,29,32)(H2,27,33,34)(H2,28,30,31)/t17-,26-/m0/s1.
What are the key properties of 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide?
2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-[[6-[(1'S,3R)-5-methoxy-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166128506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).