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

C27H27N3O4 — CID 53099448

IUPACethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H27N3O4/c1-3-34-26(32)22-6-4-5-7-23(22)29-27(33)28-17-19-10-13-20-14-15-30(24(20)16-19)25(31)21-11-8-18(2)9-12-21/h4-13,16H,3,14-15,17H2,1-2H3,(H2,28,29,33)
InChIKeyVUXRNADHVNNJLC-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.70
Rot. Bonds6

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

ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate (PubChem CID 53099448) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
PubChem CID53099448
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H27N3O4/c1-3-34-26(32)22-6-4-5-7-23(22)29-27(33)28-17-19-10-13-20-14-15-30(24(20)16-19)25(31)21-11-8-18(2)9-12-21/h4-13,16H,3,14-15,17H2,1-2H3,(H2,28,29,33)
InChIKeyVUXRNADHVNNJLC-UHFFFAOYSA-N
XLogP4.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2-chlorophenyl)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099435
1-(5-chloro-2-methylphenyl)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099451
1-(2-ethylphenyl)-3-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099740
1-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-3-(2-phenylethyl)urea
CID 53099481
1-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]-3-propan-2-ylurea
CID 53099492
1-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-(4-ethoxyphenyl)urea
CID 53099512
methyl 4-chloro-2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate
CID 53099746
1-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-(3,4-dimethylphenyl)urea
CID 53043814
ethyl 2-[[1-(3-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]acetate
CID 53099745
1-(2,4-dimethoxyphenyl)-3-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]urea
CID 53099677
1-[3-(2,3-dihydroindole-1-carbonyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 60614335
1-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]-3-(3-methoxyphenyl)urea
CID 53099631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate (CID 53099448) is ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
The InChIKey is VUXRNADHVNNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-34-26(32)22-6-4-5-7-23(22)29-27(33)28-17-19-10-13-20-14-15-30(24(20)16-19)25(31)21-11-8-18(2)9-12-21/h4-13,16H,3,14-15,17H2,1-2H3,(H2,28,29,33).
What are the key properties of ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate?
ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate has a molecular weight of 457.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 53099448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).