tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate

C35H39N5O9 — CID 162471232

IUPACtert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)NC23C(=O)c4cccc([N+](=O)[O-])c4C2(O)Oc2cc(C(C)C)ccc23)[nH]c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C35H39N5O9/c1-18(2)21-11-12-23-25(17-21)48-35(45)26-22(9-8-10-24(26)40(46)47)29(41)34(23,35)37-30(42)27-19(3)20(4)28(36-27)31(43)38-13-15-39(16-14-38)32(44)49-33(5,6)7/h8-12,17-18,36,45H,13-16H2,1-7H3,(H,37,42)
InChIKeyRPLDAAYOJNRZQF-UHFFFAOYSA-N
MW673.72 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 162471232) has the molecular formula C35H39N5O9 and a molecular weight of 673.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
PubChem CID162471232
Molecular FormulaC35H39N5O9
Molecular Weight673.72 g/mol
Exact Mass673.27
IUPAC Nametert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)NC23C(=O)c4cccc([N+](=O)[O-])c4C2(O)Oc2cc(C(C)C)ccc23)[nH]c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C35H39N5O9/c1-18(2)21-11-12-23-25(17-21)48-35(45)26-22(9-8-10-24(26)40(46)47)29(41)34(23,35)37-30(42)27-19(3)20(4)28(36-27)31(43)38-13-15-39(16-14-38)32(44)49-33(5,6)7/h8-12,17-18,36,45H,13-16H2,1-7H3,(H,37,42)
InChIKeyRPLDAAYOJNRZQF-UHFFFAOYSA-N
XLogP4.42
TPSA184.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.72
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate
CID 158963622
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
N-[1-amino-4b-hydroxy-7-[(1R)-1-(2-methylcyclopropyl)ethyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide
CID 166798215
tert-butyl 9-nitro-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-1'-carboxylate
CID 90041853
9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 159375777
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-fluoropyridine-4-carboxamide
CID 86717011
N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide
CID 90132391
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-yl-2,3-dihydroindeno[1,2-b][1]benzofuran-9b-yl)-3,5-dimethylbenzamide
CID 138660843
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate (CID 162471232) is tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)NC23C(=O)c4cccc([N+](=O)[O-])c4C2(O)Oc2cc(C(C)C)ccc23)[nH]c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is RPLDAAYOJNRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O9/c1-18(2)21-11-12-23-25(17-21)48-35(45)26-22(9-8-10-24(26)40(46)47)29(41)34(23,35)37-30(42)27-19(3)20(4)28(36-27)31(43)38-13-15-39(16-14-38)32(44)49-33(5,6)7/h8-12,17-18,36,45H,13-16H2,1-7H3,(H,37,42).
What are the key properties of tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 673.72 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162471232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).