2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone

C24H25Cl2N3O — CID 15697379

IUPAC2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1
InChIInChI=1S/C24H25Cl2N3O/c25-18-8-7-16(13-19(18)26)14-23(30)29-12-9-21-24(17-5-1-2-6-20(17)27-21)22(29)15-28-10-3-4-11-28/h1-2,5-8,13,22,27H,3-4,9-12,14-15H2
InChIKeySRBDHMOWSKFOIL-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.24
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone

2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone (PubChem CID 15697379) has the molecular formula C24H25Cl2N3O and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
PubChem CID15697379
Molecular FormulaC24H25Cl2N3O
Molecular Weight442.39 g/mol
Exact Mass441.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1
InChIInChI=1S/C24H25Cl2N3O/c25-18-8-7-16(13-19(18)26)14-23(30)29-12-9-21-24(17-5-1-2-6-20(17)27-21)22(29)15-28-10-3-4-11-28/h1-2,5-8,13,22,27H,3-4,9-12,14-15H2
InChIKeySRBDHMOWSKFOIL-UHFFFAOYSA-N
XLogP5.24
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.24
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone (CID 15697379) is 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
The InChIKey is SRBDHMOWSKFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O/c25-18-8-7-16(13-19(18)26)14-23(30)29-12-9-21-24(17-5-1-2-6-20(17)27-21)22(29)15-28-10-3-4-11-28/h1-2,5-8,13,22,27H,3-4,9-12,14-15H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone has a molecular weight of 442.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone is sourced from PubChem (CID 15697379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).