6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C95H88Cl3N7O11 — CID 158256637

IUPAC6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cccc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(-c4ccccc4)cc3)c12.[C-]#[N+]c1cc(OC)cc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C33H30ClN3O4.C32H31ClN2O4.C30H27ClN2O3/c1-19(21-4-6-22(7-5-21)23-11-25(35-2)13-26(12-23)41-3)37-31-27(8-9-29(34)28(31)18-36-37)30(38)10-20-14-33(15-20)16-24(17-33)32(39)40;1-19(21-6-8-22(9-7-21)23-4-3-5-25(13-23)39-2)35-30-26(10-11-28(33)27(30)18-34-35)29(36)12-20-14-32(15-20)16-24(17-32)31(37)38;31-26-11-10-24(27(34)12-20-13-30(14-20)15-23(16-30)29(35)36)28-25(26)17-32-33(28)18-19-6-8-22(9-7-19)21-4-2-1-3-5-21/h4-9,11-13,18-20,24H,10,14-17H2,1,3H3,(H,39,40);3-11,13,18-20,24H,12,14-17H2,1-2H3,(H,37,38);1-11,17,20,23H,12-16,18H2,(H,35,36)
InChIKeyGHJBWEIQWSOEAU-UHFFFAOYSA-N
MW1610.15 g/mol
LogP22.30
Rot. Bonds23

About 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 158256637) has the molecular formula C95H88Cl3N7O11 and a molecular weight of 1610.15 g/mol. Its IUPAC name is 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID158256637
Molecular FormulaC95H88Cl3N7O11
Molecular Weight1610.15 g/mol
Exact Mass1607.56
IUPAC Name6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cccc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(-c4ccccc4)cc3)c12.[C-]#[N+]c1cc(OC)cc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C33H30ClN3O4.C32H31ClN2O4.C30H27ClN2O3/c1-19(21-4-6-22(7-5-21)23-11-25(35-2)13-26(12-23)41-3)37-31-27(8-9-29(34)28(31)18-36-37)30(38)10-20-14-33(15-20)16-24(17-33)32(39)40;1-19(21-6-8-22(9-7-21)23-4-3-5-25(13-23)39-2)35-30-26(10-11-28(33)27(30)18-34-35)29(36)12-20-14-32(15-20)16-24(17-32)31(37)38;31-26-11-10-24(27(34)12-20-13-30(14-20)15-23(16-30)29(35)36)28-25(26)17-32-33(28)18-19-6-8-22(9-7-19)21-4-2-1-3-5-21/h4-9,11-13,18-20,24H,10,14-17H2,1,3H3,(H,39,40);3-11,13,18-20,24H,12,14-17H2,1-2H3,(H,37,38);1-11,17,20,23H,12-16,18H2,(H,35,36)
InChIKeyGHJBWEIQWSOEAU-UHFFFAOYSA-N
XLogP22.30
TPSA239.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.15
LogP ≤ 522.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357
2-(2-acetylspiro[3.3]heptan-6-yl)-1-[1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]ethanone
CID 167624424
6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159012666
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600096
2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600097
6-[2-[4-chloro-1-[(4-pyridin-4-ylphenyl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 160994235
2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578495
2-[[4-chloro-1-[(1R)-1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 175813583
2-[[4-fluoro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578490
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
6-[2-[4-methyl-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]pyrrolo[3,2-c]pyridin-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159147904
methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate
CID 153439806

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 158256637) is 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is COc1cccc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(-c4ccccc4)cc3)c12.[C-]#[N+]c1cc(OC)cc(-c2ccc(C(C)n3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.
What is the InChIKey of 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is GHJBWEIQWSOEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O4.C32H31ClN2O4.C30H27ClN2O3/c1-19(21-4-6-22(7-5-21)23-11-25(35-2)13-26(12-23)41-3)37-31-27(8-9-29(34)28(31)18-36-37)30(38)10-20-14-33(15-20)16-24(17-33)32(39)40;1-19(21-6-8-22(9-7-21)23-4-3-5-25(13-23)39-2)35-30-26(10-11-28(33)27(30)18-34-35)29(36)12-20-14-32(15-20)16-24(17-32)31(37)38;31-26-11-10-24(27(34)12-20-13-30(14-20)15-23(16-30)29(35)36)28-25(26)17-32-33(28)18-19-6-8-22(9-7-19)21-4-2-1-3-5-21/h4-9,11-13,18-20,24H,10,14-17H2,1,3H3,(H,39,40);3-11,13,18-20,24H,12,14-17H2,1-2H3,(H,37,38);1-11,17,20,23H,12-16,18H2,(H,35,36).
What are the key properties of 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 1610.15 g/mol, XLogP of 22.30, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-chloro-1-[1-[4-(3-isocyano-5-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid;6-[2-[4-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 158256637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).