5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide

C18H21ClN4O3 — CID 166935735

IUPAC5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NC=O
InChIInChI=1S/C18H21ClN4O3/c1-20-18(26)15(21-10-24)4-5-17(25)23-7-6-12-13-8-11(19)2-3-14(13)22-16(12)9-23/h2-3,8,10,15,22H,4-7,9H2,1H3,(H,20,26)(H,21,24)
InChIKeySMQWCWFIFLCVCZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP1.35
Rot. Bonds6

About 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide

5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide (PubChem CID 166935735) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
PubChem CID166935735
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NC=O
InChIInChI=1S/C18H21ClN4O3/c1-20-18(26)15(21-10-24)4-5-17(25)23-7-6-12-13-8-11(19)2-3-14(13)22-16(12)9-23/h2-3,8,10,15,22H,4-7,9H2,1H3,(H,20,26)(H,21,24)
InChIKeySMQWCWFIFLCVCZ-UHFFFAOYSA-N
XLogP1.35
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 16677481
[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
CID 153405346
(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 153405493
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42571676
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 42535556
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29137206

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide?
The IUPAC name of 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide (CID 166935735) is 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide.
What is the SMILES notation for 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide?
The canonical SMILES for 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide is CNC(=O)C(CCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NC=O.
What is the InChIKey of 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide?
The InChIKey is SMQWCWFIFLCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-20-18(26)15(21-10-24)4-5-17(25)23-7-6-12-13-8-11(19)2-3-14(13)22-16(12)9-23/h2-3,8,10,15,22H,4-7,9H2,1H3,(H,20,26)(H,21,24).
What are the key properties of 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide?
5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide has a molecular weight of 376.84 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166935735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).