2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C24H27N5O7 — CID 135464710

IUPAC2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H27N5O7/c1-14(2)13-36-24(32)27-19(10-16-12-25-18-7-5-4-6-17(16)18)23(31)28-26-11-15-8-20(29(33)34)22(30)21(9-15)35-3/h4-9,11-12,14,19,25,30H,10,13H2,1-3H3,(H,27,32)(H,28,31)/b26-11+
InChIKeyKOELPKSWMIZYTC-KBKYJPHKSA-N
MW497.51 g/mol
LogP3.23
Rot. Bonds10

About 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 135464710) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID135464710
Molecular FormulaC24H27N5O7
Molecular Weight497.51 g/mol
Exact Mass497.19
IUPAC Name2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H27N5O7/c1-14(2)13-36-24(32)27-19(10-16-12-25-18-7-5-4-6-17(16)18)23(31)28-26-11-15-8-20(29(33)34)22(30)21(9-15)35-3/h4-9,11-12,14,19,25,30H,10,13H2,1-3H3,(H,27,32)(H,28,31)/b26-11+
InChIKeyKOELPKSWMIZYTC-KBKYJPHKSA-N
XLogP3.23
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 40586800
benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 137071903
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
2-methylpropyl N-[(2S)-1-(2,5-dimethoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126003600
2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
CID 126009598
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126006033
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24963029
methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135855178
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 135464710) is 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is KOELPKSWMIZYTC-KBKYJPHKSA-N. The full InChI is InChI=1S/C24H27N5O7/c1-14(2)13-36-24(32)27-19(10-16-12-25-18-7-5-4-6-17(16)18)23(31)28-26-11-15-8-20(29(33)34)22(30)21(9-15)35-3/h4-9,11-12,14,19,25,30H,10,13H2,1-3H3,(H,27,32)(H,28,31)/b26-11+.
What are the key properties of 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 497.51 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).