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

C40H58N4O3Si — CID 67624411

IUPAC1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCNC1CCc2[nH]c3ccc(C(C)=O)cc3c2C1.CCNC1CCc2c(c3cc(C(=O)O)ccc3n2[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C24H38N2O2Si.C16H20N2O/c1-8-25-19-10-12-23-21(14-19)20-13-18(24(27)28)9-11-22(20)26(23)29(15(2)3,16(4)5)17(6)7;1-3-17-12-5-7-16-14(9-12)13-8-11(10(2)19)4-6-15(13)18-16/h9,11,13,15-17,19,25H,8,10,12,14H2,1-7H3,(H,27,28);4,6,8,12,17-18H,3,5,7,9H2,1-2H3
InChIKeyCXFGMNAPWJGNSZ-UHFFFAOYSA-N
MW671.02 g/mol
LogP8.67
Rot. Bonds10

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

1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 67624411) has the molecular formula C40H58N4O3Si and a molecular weight of 671.02 g/mol. Its IUPAC name is 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID67624411
Molecular FormulaC40H58N4O3Si
Molecular Weight671.02 g/mol
Exact Mass670.43
IUPAC Name1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCNC1CCc2[nH]c3ccc(C(C)=O)cc3c2C1.CCNC1CCc2c(c3cc(C(=O)O)ccc3n2[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C24H38N2O2Si.C16H20N2O/c1-8-25-19-10-12-23-21(14-19)20-13-18(24(27)28)9-11-22(20)26(23)29(15(2)3,16(4)5)17(6)7;1-3-17-12-5-7-16-14(9-12)13-8-11(10(2)19)4-6-15(13)18-16/h9,11,13,15-17,19,25H,8,10,12,14H2,1-7H3,(H,27,28);4,6,8,12,17-18H,3,5,7,9H2,1-2H3
InChIKeyCXFGMNAPWJGNSZ-UHFFFAOYSA-N
XLogP8.67
TPSA99.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 58.67
H-Bond Donors ≤ 54
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-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 67624411) is 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCNC1CCc2[nH]c3ccc(C(C)=O)cc3c2C1.CCNC1CCc2c(c3cc(C(=O)O)ccc3n2[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is CXFGMNAPWJGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2Si.C16H20N2O/c1-8-25-19-10-12-23-21(14-19)20-13-18(24(27)28)9-11-22(20)26(23)29(15(2)3,16(4)5)17(6)7;1-3-17-12-5-7-16-14(9-12)13-8-11(10(2)19)4-6-15(13)18-16/h9,11,13,15-17,19,25H,8,10,12,14H2,1-7H3,(H,27,28);4,6,8,12,17-18H,3,5,7,9H2,1-2H3.
What are the key properties of 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-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 8.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 67624411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).