N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C23H26N4O4S — CID 10389257

IUPACN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(CCCSC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyIEHVIRKPYKEKNY-FQEVSTJZSA-N
MW454.55 g/mol
LogP2.60
Rot. Bonds11

About N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 10389257) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID10389257
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(CCCSC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyIEHVIRKPYKEKNY-FQEVSTJZSA-N
XLogP2.60
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
CID 85148519
(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
CID 11272289
(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
CID 11318087
N-[3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1H-indole-2-carboxamide
CID 3618443
1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
CID 29360278
N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 23025509
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
CID 159149105

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 10389257) is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is O=C(CCCSC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is IEHVIRKPYKEKNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O4S/c28-21(27-31)11-6-12-32-15-20(22(29)24-14-16-7-2-1-3-8-16)26-23(30)19-13-17-9-4-5-10-18(17)25-19/h1-5,7-10,13,20,25,31H,6,11-12,14-15H2,(H,24,29)(H,26,30)(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.60, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10389257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).