3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide

C28H23ClN4O2 — CID 67233102

IUPAC3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CN3C(=O)C4(CC4c4ccc(Cl)cc4)c4ccccc43)c2)n[nH]1
InChIInChI=1S/C28H23ClN4O2/c1-17-13-25(32-31-17)30-26(34)20-6-4-5-18(14-20)16-33-24-8-3-2-7-22(24)28(27(33)35)15-23(28)19-9-11-21(29)12-10-19/h2-14,23H,15-16H2,1H3,(H2,30,31,32,34)
InChIKeyMQKVEPIZCQJALN-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.60
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide

3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide (PubChem CID 67233102) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
PubChem CID67233102
Molecular FormulaC28H23ClN4O2
Molecular Weight482.97 g/mol
Exact Mass482.15
IUPAC Name3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CN3C(=O)C4(CC4c4ccc(Cl)cc4)c4ccccc43)c2)n[nH]1
InChIInChI=1S/C28H23ClN4O2/c1-17-13-25(32-31-17)30-26(34)20-6-4-5-18(14-20)16-33-24-8-3-2-7-22(24)28(27(33)35)15-23(28)19-9-11-21(29)12-10-19/h2-14,23H,15-16H2,1H3,(H2,30,31,32,34)
InChIKeyMQKVEPIZCQJALN-UHFFFAOYSA-N
XLogP5.60
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-chlorophenyl)-5'-[5-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]amino]-3-cyclopropyl-1H-pyrazol-2-ium-2-yl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 123501382
3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
CID 67233581
3-[[(1S,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
CID 67234413
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
methyl 3-[[2-(4-chlorophenyl)-5'-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]oxymethyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoate
CID 123835888
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 67233483
(1R,2S)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162008738
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305376
3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53247543

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide (CID 67233102) is 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(CN3C(=O)C4(CC4c4ccc(Cl)cc4)c4ccccc43)c2)n[nH]1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide?
The InChIKey is MQKVEPIZCQJALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O2/c1-17-13-25(32-31-17)30-26(34)20-6-4-5-18(14-20)16-33-24-8-3-2-7-22(24)28(27(33)35)15-23(28)19-9-11-21(29)12-10-19/h2-14,23H,15-16H2,1H3,(H2,30,31,32,34).
What are the key properties of 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide?
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 482.97 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 67233102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).