N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide

C21H22IN3O — CID 22611388

IUPACN-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide
SMILESCCNC1CCc2[nH]c3ccc(NC(=O)c4ccc(I)cc4)cc3c2C1
InChIInChI=1S/C21H22IN3O/c1-2-23-15-7-9-19-17(11-15)18-12-16(8-10-20(18)25-19)24-21(26)13-3-5-14(22)6-4-13/h3-6,8,10,12,15,23,25H,2,7,9,11H2,1H3,(H,24,26)
InChIKeyBYNLLQQWPLZUCX-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.49
Rot. Bonds4

About N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide

N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide (PubChem CID 22611388) has the molecular formula C21H22IN3O and a molecular weight of 459.33 g/mol. Its IUPAC name is N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide
PubChem CID22611388
Molecular FormulaC21H22IN3O
Molecular Weight459.33 g/mol
Exact Mass459.08
IUPAC NameN-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide
SMILESCCNC1CCc2[nH]c3ccc(NC(=O)c4ccc(I)cc4)cc3c2C1
InChIInChI=1S/C21H22IN3O/c1-2-23-15-7-9-19-17(11-15)18-12-16(8-10-20(18)25-19)24-21(26)13-3-5-14(22)6-4-13/h3-6,8,10,12,15,23,25H,2,7,9,11H2,1H3,(H,24,26)
InChIKeyBYNLLQQWPLZUCX-UHFFFAOYSA-N
XLogP4.49
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide?
The IUPAC name of N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide (CID 22611388) is N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide.
What is the SMILES notation for N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide?
The canonical SMILES for N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide is CCNC1CCc2[nH]c3ccc(NC(=O)c4ccc(I)cc4)cc3c2C1.
What is the InChIKey of N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide?
The InChIKey is BYNLLQQWPLZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O/c1-2-23-15-7-9-19-17(11-15)18-12-16(8-10-20(18)25-19)24-21(26)13-3-5-14(22)6-4-13/h3-6,8,10,12,15,23,25H,2,7,9,11H2,1H3,(H,24,26).
What are the key properties of N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide?
N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide has a molecular weight of 459.33 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-iodobenzamide is sourced from PubChem (CID 22611388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).