methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate

C26H24ClN3O4 — CID 53099746

IUPACmethyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H24ClN3O4/c1-16-4-3-5-19(12-16)24(31)30-11-10-18-7-6-17(13-23(18)30)15-28-26(33)29-22-14-20(27)8-9-21(22)25(32)34-2/h3-9,12-14H,10-11,15H2,1-2H3,(H2,28,29,33)
InChIKeyYZQZQQNTNAKIBK-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.96
Rot. Bonds5

About methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate

methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate (PubChem CID 53099746) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
PubChem CID53099746
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Namemethyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C26H24ClN3O4/c1-16-4-3-5-19(12-16)24(31)30-11-10-18-7-6-17(13-23(18)30)15-28-26(33)29-22-14-20(27)8-9-21(22)25(32)34-2/h3-9,12-14H,10-11,15H2,1-2H3,(H2,28,29,33)
InChIKeyYZQZQQNTNAKIBK-UHFFFAOYSA-N
XLogP4.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099726
1-(4-chlorophenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099712
1-(2,5-difluorophenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099754
1-(2-ethylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099740
1-(4-methoxyphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099728
1-(5-chloro-2-methylphenyl)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099451
methyl 2-[(1-acetyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]-4-chlorobenzoate
CID 53089927
1-(3-fluoro-4-methylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099751
ethyl 2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]acetate
CID 53099745
ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
CID 53099448
1-(2-chlorophenyl)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099435
N-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]methanesulfonamide
CID 53102574

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate (CID 53099746) is methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1cccc(C)c1)CC2.
What is the InChIKey of methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The InChIKey is YZQZQQNTNAKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-16-4-3-5-19(12-16)24(31)30-11-10-18-7-6-17(13-23(18)30)15-28-26(33)29-22-14-20(27)8-9-21(22)25(32)34-2/h3-9,12-14H,10-11,15H2,1-2H3,(H2,28,29,33).
What are the key properties of methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate has a molecular weight of 477.95 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 53099746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).