(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride

C23H24Cl3N3O — CID 44533112

IUPAC(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1
InChIInChI=1S/C23H23Cl2N3O.ClH/c24-18-8-7-15(13-19(18)25)23(29)28-12-9-17-16-5-1-2-6-20(16)26-22(17)21(28)14-27-10-3-4-11-27;/h1-2,5-8,13,21,26H,3-4,9-12,14H2;1H
InChIKeyFRUQFGUTDNEJHO-UHFFFAOYSA-N
MW464.82 g/mol
LogP5.73
Rot. Bonds3

About (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride

(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride (PubChem CID 44533112) has the molecular formula C23H24Cl3N3O and a molecular weight of 464.82 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride
PubChem CID44533112
Molecular FormulaC23H24Cl3N3O
Molecular Weight464.82 g/mol
Exact Mass463.10
IUPAC Name(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1
InChIInChI=1S/C23H23Cl2N3O.ClH/c24-18-8-7-15(13-19(18)25)23(29)28-12-9-17-16-5-1-2-6-20(16)26-22(17)21(28)14-27-10-3-4-11-27;/h1-2,5-8,13,21,26H,3-4,9-12,14H2;1H
InChIKeyFRUQFGUTDNEJHO-UHFFFAOYSA-N
XLogP5.73
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 55.73
H-Bond Donors ≤ 51
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 (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride?
The IUPAC name of (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride (CID 44533112) is (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride?
The canonical SMILES for (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride?
The InChIKey is FRUQFGUTDNEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O.ClH/c24-18-8-7-15(13-19(18)25)23(29)28-12-9-17-16-5-1-2-6-20(16)26-22(17)21(28)14-27-10-3-4-11-27;/h1-2,5-8,13,21,26H,3-4,9-12,14H2;1H.
What are the key properties of (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride?
(3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride has a molecular weight of 464.82 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-(pyrrolidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;hydrochloride is sourced from PubChem (CID 44533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).