ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C21H26N2O — CID 91529141

IUPACethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCC.CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)N=CC1
InChIInChI=1S/C19H20N2O.C2H6/c1-12-9-10-20-15(12)11-13-7-8-17-18(19(13)22)14-5-3-4-6-16(14)21(17)2;1-2/h3-6,10,13H,7-9,11H2,1-2H3;1-2H3
InChIKeyMMAOXZMZHAYLLG-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.09
Rot. Bonds2

About ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 91529141) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Nameethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID91529141
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Nameethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCC.CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)N=CC1
InChIInChI=1S/C19H20N2O.C2H6/c1-12-9-10-20-15(12)11-13-7-8-17-18(19(13)22)14-5-3-4-6-16(14)21(17)2;1-2/h3-6,10,13H,7-9,11H2,1-2H3;1-2H3
InChIKeyMMAOXZMZHAYLLG-UHFFFAOYSA-N
XLogP5.09
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 91529141) is ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is CC.CC1=C(CC2CCc3c(c4ccccc4n3C)C2=O)N=CC1.
What is the InChIKey of ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is MMAOXZMZHAYLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O.C2H6/c1-12-9-10-20-15(12)11-13-7-8-17-18(19(13)22)14-5-3-4-6-16(14)21(17)2;1-2/h3-6,10,13H,7-9,11H2,1-2H3;1-2H3.
What are the key properties of ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 322.45 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 91529141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).