3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride

C22H22Cl2N4O — CID 46906362

IUPAC3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H21ClN4O.ClH/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18;/h1-6,11-12,22,25-26H,7-10,24H2;1H
InChIKeyWWYISOLPHVLHCD-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.55
Rot. Bonds3

About 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride

3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride (PubChem CID 46906362) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
PubChem CID46906362
Molecular FormulaC22H22Cl2N4O
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Name3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H21ClN4O.ClH/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18;/h1-6,11-12,22,25-26H,7-10,24H2;1H
InChIKeyWWYISOLPHVLHCD-UHFFFAOYSA-N
XLogP4.55
TPSA77.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride (CID 46906362) is 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride is Cl.NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
The InChIKey is WWYISOLPHVLHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O.ClH/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18;/h1-6,11-12,22,25-26H,7-10,24H2;1H.
What are the key properties of 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride?
3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride has a molecular weight of 429.35 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-chloro-1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 46906362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).