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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Related Compounds

3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxylic acid
CID 70193767
3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 70196121
ethyl 2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetate
CID 70194810
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-3-sulfanyl-5H-benzo[b]carbazol-11-one
CID 118670145
3-amino-6,6-dimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-5H-benzo[b]carbazol-11-one
CID 70194657
3-amino-6,6-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-benzo[b]carbazol-11-one
CID 70194279
3-amino-6,6-dimethyl-8-piperidin-4-yloxy-5H-benzo[b]carbazol-11-one
CID 70193222
tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
CID 70195542
3-amino-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 67127731
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
8-(2,3-dihydroxypropoxy)-6,6-dimethyl-3-(1,3-thiazol-5-yl)-5H-benzo[b]carbazol-11-one
CID 66835077
8-[(1S)-1,2-dihydroxyethyl]-3,6,6,9-tetramethyl-5H-benzo[b]carbazol-11-one
CID 160848128

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).