[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C24H27N3O4 — CID 7735021

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)26-24(30)25-13-17-9-11-18(12-10-17)23(29)31-16(4)22(28)21-15(3)27-20-8-6-5-7-19(20)21/h5-12,14,16,27H,13H2,1-4H3,(H2,25,26,30)/t16-/m0/s1
InChIKeyHFMBPGPWYLFOIH-INIZCTEOSA-N
MW421.50 g/mol
LogP4.11
Rot. Bonds7

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7735021) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7735021
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)26-24(30)25-13-17-9-11-18(12-10-17)23(29)31-16(4)22(28)21-15(3)27-20-8-6-5-7-19(20)21/h5-12,14,16,27H,13H2,1-4H3,(H2,25,26,30)/t16-/m0/s1
InChIKeyHFMBPGPWYLFOIH-INIZCTEOSA-N
XLogP4.11
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826492
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735037
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7735021) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is HFMBPGPWYLFOIH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14(2)26-24(30)25-13-17-9-11-18(12-10-17)23(29)31-16(4)22(28)21-15(3)27-20-8-6-5-7-19(20)21/h5-12,14,16,27H,13H2,1-4H3,(H2,25,26,30)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).