N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide

C17H19Cl2N3O2 — CID 45029457

IUPACN-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide
SMILESCC(=O)NCC1c2c(n(C)c3c(Cl)c(Cl)ccc23)C(=O)NC1(C)C
InChIInChI=1S/C17H19Cl2N3O2/c1-8(23)20-7-10-12-9-5-6-11(18)13(19)14(9)22(4)15(12)16(24)21-17(10,2)3/h5-6,10H,7H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyYXZWNHHOFQHYJC-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.23
Rot. Bonds2

About N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide

N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide (PubChem CID 45029457) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide
PubChem CID45029457
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC NameN-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide
SMILESCC(=O)NCC1c2c(n(C)c3c(Cl)c(Cl)ccc23)C(=O)NC1(C)C
InChIInChI=1S/C17H19Cl2N3O2/c1-8(23)20-7-10-12-9-5-6-11(18)13(19)14(9)22(4)15(12)16(24)21-17(10,2)3/h5-6,10H,7H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyYXZWNHHOFQHYJC-UHFFFAOYSA-N
XLogP3.23
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801005
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
Spiro[piperidine-4,3'-[3H]pyrido[3,4-b]indole]-4'-carbonitrile, 7',8'-dichloro-1',2',4',9'-tetrahydro-9'-methyl-1'-oxo-
CID 54613583
5,8-dichloro-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
CID 665194
Bauerine C
CID 189883
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10456166
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 11712530
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-1H-indole-2-carboxamide
CID 42626103
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076

Frequently Asked Questions

What is the IUPAC name of N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide?
The IUPAC name of N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide (CID 45029457) is N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide.
What is the SMILES notation for N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide?
The canonical SMILES for N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide is CC(=O)NCC1c2c(n(C)c3c(Cl)c(Cl)ccc23)C(=O)NC1(C)C.
What is the InChIKey of N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide?
The InChIKey is YXZWNHHOFQHYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2/c1-8(23)20-7-10-12-9-5-6-11(18)13(19)14(9)22(4)15(12)16(24)21-17(10,2)3/h5-6,10H,7H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide?
N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide has a molecular weight of 368.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indol-4-yl)methyl]acetamide is sourced from PubChem (CID 45029457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).