2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H27N3O3 — CID 139578502

IUPAC2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H27N3O3/c33-27(31-24-15-29(16-24)13-23(14-29)28(34)35)25-8-4-7-22-17-30-32(26(22)25)18-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-12,17,23-24H,13-16,18H2,(H,31,33)(H,34,35)
InChIKeySYHIEVXSNVYCFJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.12
Rot. Bonds6

About 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578502) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578502
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C29H27N3O3/c33-27(31-24-15-29(16-24)13-23(14-29)28(34)35)25-8-4-7-22-17-30-32(26(22)25)18-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-12,17,23-24H,13-16,18H2,(H,31,33)(H,34,35)
InChIKeySYHIEVXSNVYCFJ-UHFFFAOYSA-N
XLogP5.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578502) is 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is SYHIEVXSNVYCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-27(31-24-15-29(16-24)13-23(14-29)28(34)35)25-8-4-7-22-17-30-32(26(22)25)18-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-12,17,23-24H,13-16,18H2,(H,31,33)(H,34,35).
What are the key properties of 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).