1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C21H29N3O2 — CID 96556359

IUPAC1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCCCC[C@@H]2c2cccn2C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H29N3O2/c1-5-16-19(15(3)25)14(2)22-20(16)21(26)24-13-8-6-7-10-18(24)17-11-9-12-23(17)4/h9,11-12,18,22H,5-8,10,13H2,1-4H3/t18-/m1/s1
InChIKeyWXIHARRPPCXPCR-GOSISDBHSA-N
MW355.48 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 96556359) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID96556359
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCCCC[C@@H]2c2cccn2C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H29N3O2/c1-5-16-19(15(3)25)14(2)22-20(16)21(26)24-13-8-6-7-10-18(24)17-11-9-12-23(17)4/h9,11-12,18,22H,5-8,10,13H2,1-4H3/t18-/m1/s1
InChIKeyWXIHARRPPCXPCR-GOSISDBHSA-N
XLogP4.18
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 99809701
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CID 94819352
(2S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119366078
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 41118103
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
CID 24653757
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 96556359) is 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCc1c(C(=O)N2CCCCC[C@@H]2c2cccn2C)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is WXIHARRPPCXPCR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-16-19(15(3)25)14(2)22-20(16)21(26)24-13-8-6-7-10-18(24)17-11-9-12-23(17)4/h9,11-12,18,22H,5-8,10,13H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 355.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-methyl-5-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 96556359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).