N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide

C20H20Cl2N2O3 — CID 9179193

IUPACN-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CCCOc2cccc(C)c2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H20Cl2N2O3/c1-12-5-3-6-14(11-12)27-10-4-9-24-19-16(22)8-7-15(21)17(19)18(20(24)26)23-13(2)25/h3,5-8,11,18H,4,9-10H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyFTWDNGGVKOSBBM-SFHVURJKSA-N
MW407.30 g/mol
LogP4.29
Rot. Bonds6

About N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide

N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide (PubChem CID 9179193) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
PubChem CID9179193
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC NameN-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CCCOc2cccc(C)c2)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H20Cl2N2O3/c1-12-5-3-6-14(11-12)27-10-4-9-24-19-16(22)8-7-15(21)17(19)18(20(24)26)23-13(2)25/h3,5-8,11,18H,4,9-10H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyFTWDNGGVKOSBBM-SFHVURJKSA-N
XLogP4.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-4,7-dichloro-1-[3-(2-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9179192
N-[(3R)-5,7-dimethyl-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178778
N-[(3S)-4,7-dimethyl-1-[2-(3-methylphenoxy)ethyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178639
N-[(3R)-7-methyl-1-(3-naphthalen-2-yloxypropyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178562
N-[(3S)-5,7-dimethyl-1-[3-(4-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178779
N-[(3S)-1-butyl-7-chloro-2-oxo-3H-indol-3-yl]acetamide
CID 9179013
N-[(3R)-5,7-dimethyl-2-oxo-1-(2-phenoxyethyl)-3H-indol-3-yl]acetamide
CID 9178750
N-[(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-5,7-dimethyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178794
N-[(3R)-1-[3-(4-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178364
N-[(3R)-1-[2-(4-acetylphenoxy)ethyl]-4,7-dimethyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178648
N-[(3R)-5-chloro-1-[3-(4-chlorophenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178993
N-[(3S)-5-chloro-1-(3-naphthalen-2-yloxypropyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178998

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide?
The IUPAC name of N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide (CID 9179193) is N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide?
The canonical SMILES for N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide is CC(=O)N[C@@H]1C(=O)N(CCCOc2cccc(C)c2)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide?
The InChIKey is FTWDNGGVKOSBBM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-12-5-3-6-14(11-12)27-10-4-9-24-19-16(22)8-7-15(21)17(19)18(20(24)26)23-13(2)25/h3,5-8,11,18H,4,9-10H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide?
N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide has a molecular weight of 407.30 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,7-dichloro-1-[3-(3-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide is sourced from PubChem (CID 9179193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).