N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid

C31H35N5O7 — CID 161330824

IUPACN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3[nH]2)CC1)NO.O=C(O)c1ccc2ccccc2n1
InChIInChI=1S/C21H28N4O5.C10H7NO2/c26-13-18(23-20(28)17-12-15-5-1-2-6-16(15)22-17)21(29)25-10-8-14(9-11-25)4-3-7-19(27)24-30;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-2,5-6,12,14,18,22,26,30H,3-4,7-11,13H2,(H,23,28)(H,24,27);1-6H,(H,12,13)/t18-;/m0./s1
InChIKeyVLJWIVSIRABKMT-FERBBOLQSA-N
MW589.65 g/mol
LogP3.11
Rot. Bonds9

About N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid

N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid (PubChem CID 161330824) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid
PubChem CID161330824
Molecular FormulaC31H35N5O7
Molecular Weight589.65 g/mol
Exact Mass589.25
IUPAC NameN-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid
SMILESO=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3[nH]2)CC1)NO.O=C(O)c1ccc2ccccc2n1
InChIInChI=1S/C21H28N4O5.C10H7NO2/c26-13-18(23-20(28)17-12-15-5-1-2-6-16(15)22-17)21(29)25-10-8-14(9-11-25)4-3-7-19(27)24-30;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-2,5-6,12,14,18,22,26,30H,3-4,7-11,13H2,(H,23,28)(H,24,27);1-6H,(H,12,13)/t18-;/m0./s1
InChIKeyVLJWIVSIRABKMT-FERBBOLQSA-N
XLogP3.11
TPSA184.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 91226832
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 91331675
N-[3-amino-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 11849132
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 6723977
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
N-[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 3618702
1H-indol-2-yl-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037973
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 6724000
N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 10389257
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 62349587
N-hydroxy-4-[1-(2-phenylacetyl)piperidin-4-yl]butanamide
CID 52918058
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
CID 162364764

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid (CID 161330824) is N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid is O=C(CCCC1CCN(C(=O)[C@H](CO)NC(=O)c2cc3ccccc3[nH]2)CC1)NO.O=C(O)c1ccc2ccccc2n1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid?
The InChIKey is VLJWIVSIRABKMT-FERBBOLQSA-N. The full InChI is InChI=1S/C21H28N4O5.C10H7NO2/c26-13-18(23-20(28)17-12-15-5-1-2-6-16(15)22-17)21(29)25-10-8-14(9-11-25)4-3-7-19(27)24-30;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-2,5-6,12,14,18,22,26,30H,3-4,7-11,13H2,(H,23,28)(H,24,27);1-6H,(H,12,13)/t18-;/m0./s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid?
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid has a molecular weight of 589.65 g/mol, XLogP of 3.11, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid is sourced from PubChem (CID 161330824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).