N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C23H24ClN5O3 — CID 29140777

IUPACN-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C23H24ClN5O3/c1-14(30)26-16-3-2-4-17(12-16)27-22(31)7-9-25-23(32)29-10-8-18-19-11-15(24)5-6-20(19)28-21(18)13-29/h2-6,11-12,28H,7-10,13H2,1H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyRQFWQWDLVBHVBF-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.88
Rot. Bonds5

About N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 29140777) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID29140777
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C23H24ClN5O3/c1-14(30)26-16-3-2-4-17(12-16)27-22(31)7-9-25-23(32)29-10-8-18-19-11-15(24)5-6-20(19)28-21(18)13-29/h2-6,11-12,28H,7-10,13H2,1H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyRQFWQWDLVBHVBF-UHFFFAOYSA-N
XLogP3.88
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29137206
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
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-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569414
N-[2-(3-hydroxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506966
6-chloro-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570450
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
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570456
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 29140777) is N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC(=O)Nc1cccc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1.
What is the InChIKey of N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is RQFWQWDLVBHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-14(30)26-16-3-2-4-17(12-16)27-22(31)7-9-25-23(32)29-10-8-18-19-11-15(24)5-6-20(19)28-21(18)13-29/h2-6,11-12,28H,7-10,13H2,1H3,(H,25,32)(H,26,30)(H,27,31).
What are the key properties of N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 29140777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).