[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate

C27H32N4O5 — CID 87348446

IUPAC[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCc3ccccc32)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O5/c32-25(28-35)23-18-21(36-27(34)31-13-12-19-6-4-5-9-24(19)31)10-11-22(23)26(33)30-16-14-29(15-17-30)20-7-2-1-3-8-20/h1-9,21-23,35H,10-18H2,(H,28,32)/t21-,22+,23+/m1/s1
InChIKeyQPFMQTZTOCIGJA-VJBWXMMDSA-N
MW492.58 g/mol
LogP2.82
Rot. Bonds4

About [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate

[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate (PubChem CID 87348446) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
PubChem CID87348446
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCc3ccccc32)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O5/c32-25(28-35)23-18-21(36-27(34)31-13-12-19-6-4-5-9-24(19)31)10-11-22(23)26(33)30-16-14-29(15-17-30)20-7-2-1-3-8-20/h1-9,21-23,35H,10-18H2,(H,28,32)/t21-,22+,23+/m1/s1
InChIKeyQPFMQTZTOCIGJA-VJBWXMMDSA-N
XLogP2.82
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
[3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N-cyclopentylcarbamate
CID 87348642
methyl 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]oxypiperidine-1-carboxylate
CID 87348641
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87348210
5-(3-chlorophenoxy)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 91507292
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
(2S,3S)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)-5-(pyrrolidine-1-carbonyloxy)piperidine-1-carboxylic acid
CID 87530277
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate?
The IUPAC name of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate (CID 87348446) is [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate?
The canonical SMILES for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate is O=C(NO)[C@H]1C[C@H](OC(=O)N2CCc3ccccc32)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate?
The InChIKey is QPFMQTZTOCIGJA-VJBWXMMDSA-N. The full InChI is InChI=1S/C27H32N4O5/c32-25(28-35)23-18-21(36-27(34)31-13-12-19-6-4-5-9-24(19)31)10-11-22(23)26(33)30-16-14-29(15-17-30)20-7-2-1-3-8-20/h1-9,21-23,35H,10-18H2,(H,28,32)/t21-,22+,23+/m1/s1.
What are the key properties of [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate?
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 87348446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).