methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate

C22H21ClN2O4 — CID 18367919

IUPACmethyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CCC(C)C(=O)Nc1c(C(=O)c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H21ClN2O4/c1-13(8-11-18(26)29-2)22(28)25-19-16-10-9-15(23)12-17(16)24-20(19)21(27)14-6-4-3-5-7-14/h3-7,9-10,12-13,24H,8,11H2,1-2H3,(H,25,28)
InChIKeyBSBWDRFHAZZSMQ-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.58
Rot. Bonds7

About methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate

methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate (PubChem CID 18367919) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate
PubChem CID18367919
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate
SMILESCOC(=O)CCC(C)C(=O)Nc1c(C(=O)c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H21ClN2O4/c1-13(8-11-18(26)29-2)22(28)25-19-16-10-9-15(23)12-17(16)24-20(19)21(27)14-6-4-3-5-7-14/h3-7,9-10,12-13,24H,8,11H2,1-2H3,(H,25,28)
InChIKeyBSBWDRFHAZZSMQ-UHFFFAOYSA-N
XLogP4.58
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate (CID 18367919) is methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate is COC(=O)CCC(C)C(=O)Nc1c(C(=O)c2ccccc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate?
The InChIKey is BSBWDRFHAZZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(8-11-18(26)29-2)22(28)25-19-16-10-9-15(23)12-17(16)24-20(19)21(27)14-6-4-3-5-7-14/h3-7,9-10,12-13,24H,8,11H2,1-2H3,(H,25,28).
What are the key properties of methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate?
methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate has a molecular weight of 412.87 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-benzoyl-6-chloro-1H-indol-3-yl)amino]-4-methyl-5-oxopentanoate is sourced from PubChem (CID 18367919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).