2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C21H27ClN4O4 — CID 25177344

IUPAC2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO
InChIInChI=1S/C21H27ClN4O4/c1-11(2)8-14(18(22)20(28)25-30)21(29)26-10-16-13(9-17(26)19(27)23-3)12-6-4-5-7-15(12)24-16/h4-7,11,14,17-18,24,30H,8-10H2,1-3H3,(H,23,27)(H,25,28)/t14-,17?,18-/m1/s1
InChIKeyYKJJZESWURXRAS-FHKHCFAMSA-N
MW434.92 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 25177344) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID25177344
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO
InChIInChI=1S/C21H27ClN4O4/c1-11(2)8-14(18(22)20(28)25-30)21(29)26-10-16-13(9-17(26)19(27)23-3)12-6-4-5-7-15(12)24-16/h4-7,11,14,17-18,24,30H,8-10H2,1-3H3,(H,23,27)(H,25,28)/t14-,17?,18-/m1/s1
InChIKeyYKJJZESWURXRAS-FHKHCFAMSA-N
XLogP1.94
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 25177344) is 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)[C@H](CC(C)C)[C@@H](Cl)C(=O)NO.
What is the InChIKey of 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is YKJJZESWURXRAS-FHKHCFAMSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-11(2)8-14(18(22)20(28)25-30)21(29)26-10-16-13(9-17(26)19(27)23-3)12-6-4-5-7-15(12)24-16/h4-7,11,14,17-18,24,30H,8-10H2,1-3H3,(H,23,27)(H,25,28)/t14-,17?,18-/m1/s1.
What are the key properties of 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 434.92 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 25177344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).