(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide

C19H22IN3O — CID 86624137

IUPAC(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12.[I-]
InChIInChI=1S/C19H21N3O.HI/c1-22(2,3)12-15-11-21-18-16(15)9-14(10-17(18)19(20)23)13-7-5-4-6-8-13;/h4-11H,12H2,1-3H3,(H2-,20,21,23);1H
InChIKeyCYKJQTOIEMNXQP-UHFFFAOYSA-N
MW435.31 g/mol
LogP0.14
Rot. Bonds4

About (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide

(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide (PubChem CID 86624137) has the molecular formula C19H22IN3O and a molecular weight of 435.31 g/mol. Its IUPAC name is (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide.

Molecular Properties

Compound Name(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide
PubChem CID86624137
Molecular FormulaC19H22IN3O
Molecular Weight435.31 g/mol
Exact Mass435.08
IUPAC Name(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12.[I-]
InChIInChI=1S/C19H21N3O.HI/c1-22(2,3)12-15-11-21-18-16(15)9-14(10-17(18)19(20)23)13-7-5-4-6-8-13;/h4-11H,12H2,1-3H3,(H2-,20,21,23);1H
InChIKeyCYKJQTOIEMNXQP-UHFFFAOYSA-N
XLogP0.14
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide?
The IUPAC name of (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide (CID 86624137) is (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide.
What is the SMILES notation for (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide?
The canonical SMILES for (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide is C[N+](C)(C)Cc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12.[I-].
What is the InChIKey of (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide?
The InChIKey is CYKJQTOIEMNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.HI/c1-22(2,3)12-15-11-21-18-16(15)9-14(10-17(18)19(20)23)13-7-5-4-6-8-13;/h4-11H,12H2,1-3H3,(H2-,20,21,23);1H.
What are the key properties of (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide?
(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide has a molecular weight of 435.31 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide is sourced from PubChem (CID 86624137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).