1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone

C23H27N3O3 — CID 129231102

IUPAC1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone
SMILESC=C1c2c(O)cc3c(c2CN1C)c1cc(C(C)=O)c(O)cc1n3CCCN(C)C
InChIInChI=1S/C23H27N3O3/c1-13-22-17(12-25(13)5)23-16-9-15(14(2)27)20(28)10-18(16)26(8-6-7-24(3)4)19(23)11-21(22)29/h9-11,28-29H,1,6-8,12H2,2-5H3
InChIKeyXQVKLHCDTJPAAR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.78
Rot. Bonds5

About 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone

1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone (PubChem CID 129231102) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone
PubChem CID129231102
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone
SMILESC=C1c2c(O)cc3c(c2CN1C)c1cc(C(C)=O)c(O)cc1n3CCCN(C)C
InChIInChI=1S/C23H27N3O3/c1-13-22-17(12-25(13)5)23-16-9-15(14(2)27)20(28)10-18(16)26(8-6-7-24(3)4)19(23)11-21(22)29/h9-11,28-29H,1,6-8,12H2,2-5H3
InChIKeyXQVKLHCDTJPAAR-UHFFFAOYSA-N
XLogP3.78
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone?
The IUPAC name of 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone (CID 129231102) is 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone.
What is the SMILES notation for 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone?
The canonical SMILES for 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone is C=C1c2c(O)cc3c(c2CN1C)c1cc(C(C)=O)c(O)cc1n3CCCN(C)C.
What is the InChIKey of 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone?
The InChIKey is XQVKLHCDTJPAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-22-17(12-25(13)5)23-16-9-15(14(2)27)20(28)10-18(16)26(8-6-7-24(3)4)19(23)11-21(22)29/h9-11,28-29H,1,6-8,12H2,2-5H3.
What are the key properties of 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone?
1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(dimethylamino)propyl]-4,8-dihydroxy-2-methyl-3-methylidene-1H-pyrrolo[3,4-c]carbazol-9-yl]ethanone is sourced from PubChem (CID 129231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).