N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide

C22H24ClN3O3 — CID 9438182

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24ClN3O3/c1-26(14-21(27)25-19-12-16(23)10-11-20(19)29-2)22(28)9-5-6-15-13-24-18-8-4-3-7-17(15)18/h3-4,7-8,10-13,24H,5-6,9,14H2,1-2H3,(H,25,27)
InChIKeyFGVFALNLUDEQDN-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.25
Rot. Bonds8

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide (PubChem CID 9438182) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide
PubChem CID9438182
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24ClN3O3/c1-26(14-21(27)25-19-12-16(23)10-11-20(19)29-2)22(28)9-5-6-15-13-24-18-8-4-3-7-17(15)18/h3-4,7-8,10-13,24H,5-6,9,14H2,1-2H3,(H,25,27)
InChIKeyFGVFALNLUDEQDN-UHFFFAOYSA-N
XLogP4.25
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide (CID 9438182) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The InChIKey is FGVFALNLUDEQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-26(14-21(27)25-19-12-16(23)10-11-20(19)29-2)22(28)9-5-6-15-13-24-18-8-4-3-7-17(15)18/h3-4,7-8,10-13,24H,5-6,9,14H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide has a molecular weight of 413.91 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-(1H-indol-3-yl)-N-methylbutanamide is sourced from PubChem (CID 9438182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).