methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate

C23H23ClN2O3 — CID 70804804

IUPACmethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C)cn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O3/c1-15-12-21(26(13-15)14-17-4-10-20(24)11-5-17)22(27)25-16(2)18-6-8-19(9-7-18)23(28)29-3/h4-13,16H,14H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyMHOCWUIKUSBEFD-INIZCTEOSA-N
MW410.90 g/mol
LogP4.78
Rot. Bonds6

About methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate (PubChem CID 70804804) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
PubChem CID70804804
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C)cn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O3/c1-15-12-21(26(13-15)14-17-4-10-20(24)11-5-17)22(27)25-16(2)18-6-8-19(9-7-18)23(28)29-3/h4-13,16H,14H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyMHOCWUIKUSBEFD-INIZCTEOSA-N
XLogP4.78
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

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CID 58306581
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4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
N-[(1S)-1-(4-ethylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712064
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
CID 68863389
N-[1-(4-chlorophenyl)ethyl]-3-methoxy-4-methylbenzamide
CID 134013068
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353
methyl 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 1485992
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate (CID 70804804) is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C)cn2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is MHOCWUIKUSBEFD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-15-12-21(26(13-15)14-17-4-10-20(24)11-5-17)22(27)25-16(2)18-6-8-19(9-7-18)23(28)29-3/h4-13,16H,14H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 410.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 70804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).