1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone

C24H29NO — CID 177460818

IUPAC1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c(C)n(C)c1C
InChIInChI=1S/C24H29NO/c1-13(2)19-10-9-14(3)22-20(12-19)15(4)11-21(22)24-17(6)25(8)16(5)23(24)18(7)26/h9-13H,1-8H3
InChIKeyORCZGHHZBSDFHV-UHFFFAOYSA-N
MW347.50 g/mol
LogP6.36
Rot. Bonds3

About 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone

1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone (PubChem CID 177460818) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
PubChem CID177460818
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c(C)n(C)c1C
InChIInChI=1S/C24H29NO/c1-13(2)19-10-9-14(3)22-20(12-19)15(4)11-21(22)24-17(6)25(8)16(5)23(24)18(7)26/h9-13H,1-8H3
InChIKeyORCZGHHZBSDFHV-UHFFFAOYSA-N
XLogP6.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 4-[(1S,2S)-1,2-bis(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]benzoate
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1,4-dimethyl-6-propan-2-ylazulene
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N-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-(2-oxoazetidin-1-yl)acetamide
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1-[3-(3-benzoyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone (CID 177460818) is 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone is CC(=O)c1c(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c(C)n(C)c1C.
What is the InChIKey of 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone?
The InChIKey is ORCZGHHZBSDFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-13(2)19-10-9-14(3)22-20(12-19)15(4)11-21(22)24-17(6)25(8)16(5)23(24)18(7)26/h9-13H,1-8H3.
What are the key properties of 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone?
1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone has a molecular weight of 347.50 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,2,5-trimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 177460818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).