3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C21H22N2O3S — CID 67150011

IUPAC3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(SCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C21H22N2O3S/c1-21(2)16-8-13(27-10-12(25)9-24)4-6-14(16)19(26)18-15-5-3-11(22)7-17(15)23-20(18)21/h3-8,12,23-25H,9-10,22H2,1-2H3
InChIKeyRZLOHJXWYSYIHC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.07
Rot. Bonds4

About 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one

3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 67150011) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID67150011
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(SCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(N)ccc21
InChIInChI=1S/C21H22N2O3S/c1-21(2)16-8-13(27-10-12(25)9-24)4-6-14(16)19(26)18-15-5-3-11(22)7-17(15)23-20(18)21/h3-8,12,23-25H,9-10,22H2,1-2H3
InChIKeyRZLOHJXWYSYIHC-UHFFFAOYSA-N
XLogP3.07
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 67150011) is 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(SCC(O)CO)ccc2C(=O)c2c1[nH]c1cc(N)ccc21.
What is the InChIKey of 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is RZLOHJXWYSYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2)16-8-13(27-10-12(25)9-24)4-6-14(16)19(26)18-15-5-3-11(22)7-17(15)23-20(18)21/h3-8,12,23-25H,9-10,22H2,1-2H3.
What are the key properties of 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 382.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-(2,3-dihydroxypropylsulfanyl)-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 67150011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).