1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C40H58N4O3Si — CID 19710722

IUPAC1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCC(=O)c1ccc2[nH]c3c(c2c1)CC(N(C)C)CC3.CC(C)[Si](C(C)C)(C(C)C)n1c2c(c3cc(C(=O)O)ccc31)CC(N(C)C)CC2
InChIInChI=1S/C24H38N2O2Si.C16H20N2O/c1-15(2)29(16(3)4,17(5)6)26-22-11-9-18(24(27)28)13-20(22)21-14-19(25(7)8)10-12-23(21)26;1-10(19)11-4-6-15-13(8-11)14-9-12(18(2)3)5-7-16(14)17-15/h9,11,13,15-17,19H,10,12,14H2,1-8H3,(H,27,28);4,6,8,12,17H,5,7,9H2,1-3H3
InChIKeyHNYYYTWMLCPAGU-UHFFFAOYSA-N
MW671.02 g/mol
LogP8.57
Rot. Bonds8

About 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 19710722) has the molecular formula C40H58N4O3Si and a molecular weight of 671.02 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID19710722
Molecular FormulaC40H58N4O3Si
Molecular Weight671.02 g/mol
Exact Mass670.43
IUPAC Name1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCC(=O)c1ccc2[nH]c3c(c2c1)CC(N(C)C)CC3.CC(C)[Si](C(C)C)(C(C)C)n1c2c(c3cc(C(=O)O)ccc31)CC(N(C)C)CC2
InChIInChI=1S/C24H38N2O2Si.C16H20N2O/c1-15(2)29(16(3)4,17(5)6)26-22-11-9-18(24(27)28)13-20(22)21-14-19(25(7)8)10-12-23(21)26;1-10(19)11-4-6-15-13(8-11)14-9-12(18(2)3)5-7-16(14)17-15/h9,11,13,15-17,19H,10,12,14H2,1-8H3,(H,27,28);4,6,8,12,17H,5,7,9H2,1-3H3
InChIKeyHNYYYTWMLCPAGU-UHFFFAOYSA-N
XLogP8.57
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 19710722) is 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CC(=O)c1ccc2[nH]c3c(c2c1)CC(N(C)C)CC3.CC(C)[Si](C(C)C)(C(C)C)n1c2c(c3cc(C(=O)O)ccc31)CC(N(C)C)CC2.
What is the InChIKey of 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is HNYYYTWMLCPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2Si.C16H20N2O/c1-15(2)29(16(3)4,17(5)6)26-22-11-9-18(24(27)28)13-20(22)21-14-19(25(7)8)10-12-23(21)26;1-10(19)11-4-6-15-13(8-11)14-9-12(18(2)3)5-7-16(14)17-15/h9,11,13,15-17,19H,10,12,14H2,1-8H3,(H,27,28);4,6,8,12,17H,5,7,9H2,1-3H3.
What are the key properties of 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 671.02 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 19710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).