methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C19H23BrN2O4 — CID 100739343

IUPACmethyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NC[C@H](O)c2cccc(Br)c2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C19H23BrN2O4/c1-4-6-14-16(19(25)26-3)11(2)22-17(14)18(24)21-10-15(23)12-7-5-8-13(20)9-12/h5,7-9,15,22-23H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyJKMKCHXYHWMLQN-HNNXBMFYSA-N
MW423.31 g/mol
LogP3.29
Rot. Bonds7

About methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 100739343) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID100739343
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Namemethyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NC[C@H](O)c2cccc(Br)c2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C19H23BrN2O4/c1-4-6-14-16(19(25)26-3)11(2)22-17(14)18(24)21-10-15(23)12-7-5-8-13(20)9-12/h5,7-9,15,22-23H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyJKMKCHXYHWMLQN-HNNXBMFYSA-N
XLogP3.29
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 87016909
N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 138993451
4-acetyl-N-[1-(3-bromophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60506259
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
methyl 5-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 60512388
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
methyl 2-methyl-4-propyl-5-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55838885
1-(3-bromophenyl)-2-(4-propylanilino)ethanol
CID 60909148
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 100739343) is methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)NC[C@H](O)c2cccc(Br)c2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is JKMKCHXYHWMLQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-4-6-14-16(19(25)26-3)11(2)22-17(14)18(24)21-10-15(23)12-7-5-8-13(20)9-12/h5,7-9,15,22-23H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 100739343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).