3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H24N2O4 — CID 157022173

IUPAC3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILES[2H]C(c1cc2ccccc2o1)n1ccc2cccc(C(=O)NC3(C45CC(C(=O)O)(C4)C5)CC3)c21
InChIInChI=1S/C27H24N2O4/c30-23(28-27(9-10-27)26-14-25(15-26,16-26)24(31)32)20-6-3-5-17-8-11-29(22(17)20)13-19-12-18-4-1-2-7-21(18)33-19/h1-8,11-12H,9-10,13-16H2,(H,28,30)(H,31,32)/i13D
InChIKeyVXNXZITXYGATRA-YSOHJTORSA-N
MW441.51 g/mol
LogP4.95
Rot. Bonds6

About 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 157022173) has the molecular formula C27H24N2O4 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID157022173
Molecular FormulaC27H24N2O4
Molecular Weight441.51 g/mol
Exact Mass441.18
IUPAC Name3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILES[2H]C(c1cc2ccccc2o1)n1ccc2cccc(C(=O)NC3(C45CC(C(=O)O)(C4)C5)CC3)c21
InChIInChI=1S/C27H24N2O4/c30-23(28-27(9-10-27)26-14-25(15-26,16-26)24(31)32)20-6-3-5-17-8-11-29(22(17)20)13-19-12-18-4-1-2-7-21(18)33-19/h1-8,11-12H,9-10,13-16H2,(H,28,30)(H,31,32)/i13D
InChIKeyVXNXZITXYGATRA-YSOHJTORSA-N
XLogP4.95
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 157022173) is 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is [2H]C(c1cc2ccccc2o1)n1ccc2cccc(C(=O)NC3(C45CC(C(=O)O)(C4)C5)CC3)c21.
What is the InChIKey of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is VXNXZITXYGATRA-YSOHJTORSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-23(28-27(9-10-27)26-14-25(15-26,16-26)24(31)32)20-6-3-5-17-8-11-29(22(17)20)13-19-12-18-4-1-2-7-21(18)33-19/h1-8,11-12H,9-10,13-16H2,(H,28,30)(H,31,32)/i13D.
What are the key properties of 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[1-benzofuran-2-yl(deuterio)methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 157022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).