methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C18H22BrN3O3 — CID 159812985

IUPACmethyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C18H22BrN3O3/c1-11(20-18(24)25-2)17(23)22-8-4-3-5-16(22)15-10-12-9-13(19)6-7-14(12)21-15/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,20,24)/t11-,16-/m0/s1
InChIKeyKANVGOPZVPRJNX-ZBEGNZNMSA-N
MW408.30 g/mol
LogP3.20
Rot. Bonds3

About methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 159812985) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID159812985
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C18H22BrN3O3/c1-11(20-18(24)25-2)17(23)22-8-4-3-5-16(22)15-10-12-9-13(19)6-7-14(12)21-15/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,20,24)/t11-,16-/m0/s1
InChIKeyKANVGOPZVPRJNX-ZBEGNZNMSA-N
XLogP3.20
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158051157
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123917193
4-bromobenzene-1,2-diamine;1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]ethanone;ethanamine
CID 159653980
2-methoxy-N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 58348791
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 58348445
methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157203527
ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 144634193
tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160615539
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-7-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58498709
methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58498995
methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158830694
methyl N-[(2S)-1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158830692

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 159812985) is methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C1=Nc2ccc(Br)cc2C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is KANVGOPZVPRJNX-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-11(20-18(24)25-2)17(23)22-8-4-3-5-16(22)15-10-12-9-13(19)6-7-14(12)21-15/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,20,24)/t11-,16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 408.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(5-bromo-3H-indol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 159812985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).