4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid

C26H21ClN2O5 — CID 118738194

IUPAC4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H21ClN2O5/c1-34-22-9-5-18(27)12-17(22)14-29-21-13-16(4-8-20(21)26(10-11-26)25(29)33)23(30)28-19-6-2-15(3-7-19)24(31)32/h2-9,12-13H,10-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyYHZQDRWNYAOOEG-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.88
Rot. Bonds6

About 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid

4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid (PubChem CID 118738194) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid
PubChem CID118738194
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H21ClN2O5/c1-34-22-9-5-18(27)12-17(22)14-29-21-13-16(4-8-20(21)26(10-11-26)25(29)33)23(30)28-19-6-2-15(3-7-19)24(31)32/h2-9,12-13H,10-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyYHZQDRWNYAOOEG-UHFFFAOYSA-N
XLogP4.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid (CID 118738194) is 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid?
The InChIKey is YHZQDRWNYAOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-34-22-9-5-18(27)12-17(22)14-29-21-13-16(4-8-20(21)26(10-11-26)25(29)33)23(30)28-19-6-2-15(3-7-19)24(31)32/h2-9,12-13H,10-11,14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid?
4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid has a molecular weight of 476.92 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1'-[(5-chloro-2-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-6'-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118738194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).