methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate

C20H20ClN3O4 — CID 53089927

IUPACmethyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C20H20ClN3O4/c1-12(25)24-8-7-14-9-13(3-6-18(14)24)11-22-20(27)23-17-10-15(21)4-5-16(17)19(26)28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23,27)
InChIKeyIIBWCXKTJHBERD-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate

methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate (PubChem CID 53089927) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate
PubChem CID53089927
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Namemethyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C20H20ClN3O4/c1-12(25)24-8-7-14-9-13(3-6-18(14)24)11-22-20(27)23-17-10-15(21)4-5-16(17)19(26)28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23,27)
InChIKeyIIBWCXKTJHBERD-UHFFFAOYSA-N
XLogP3.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
CID 53099746
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 53089931
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 53089926
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-methoxyacetamide
CID 53093533
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-methylbutanamide
CID 53093528
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(4-chlorophenyl)methyl]benzamide
CID 53043801
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
1-(5-chloro-2-methylphenyl)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099451
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
1-[5-(5-chloro-2-methylanilino)-2,3-dihydroindol-1-yl]ethanone
CID 110452814
1-(5-chloro-2-methylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate (CID 53089927) is methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)CCN2C(C)=O.
What is the InChIKey of methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate?
The InChIKey is IIBWCXKTJHBERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12(25)24-8-7-14-9-13(3-6-18(14)24)11-22-20(27)23-17-10-15(21)4-5-16(17)19(26)28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate?
methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate has a molecular weight of 401.85 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate is sourced from PubChem (CID 53089927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).