tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate

C24H26N2O5 — CID 160921442

IUPACtert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESC[C@@H]1CC1c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O5/c1-12-10-14(12)13-8-9-15-18(11-13)30-24(29)16-6-5-7-17(25)19(16)20(27)23(15,24)26-21(28)31-22(2,3)4/h5-9,11-12,14,29H,10,25H2,1-4H3,(H,26,28)/t12-,14?,23-,24-/m1/s1
InChIKeyNTQVCSWUQFKQSF-BBGXDCFVSA-N
MW422.48 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate

tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate (PubChem CID 160921442) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
PubChem CID160921442
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESC[C@@H]1CC1c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O5/c1-12-10-14(12)13-8-9-15-18(11-13)30-24(29)16-6-5-7-17(25)19(16)20(27)23(15,24)26-21(28)31-22(2,3)4/h5-9,11-12,14,29H,10,25H2,1-4H3,(H,26,28)/t12-,14?,23-,24-/m1/s1
InChIKeyNTQVCSWUQFKQSF-BBGXDCFVSA-N
XLogP3.55
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 156895606
N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(1R,2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-4-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 162471210
N-[1-amino-4b-hydroxy-7-[(1S,2S)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 160538942
[(4bR,9bR)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamic acid
CID 166790261
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
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 172566174
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
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide
CID 166790148
CID 156895593
CID 156895593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The IUPAC name of tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate (CID 160921442) is tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate is C[C@@H]1CC1c1ccc2c(c1)O[C@]1(O)c3cccc(N)c3C(=O)[C@]21NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The InChIKey is NTQVCSWUQFKQSF-BBGXDCFVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-12-10-14(12)13-8-9-15-18(11-13)30-24(29)16-6-5-7-17(25)19(16)20(27)23(15,24)26-21(28)31-22(2,3)4/h5-9,11-12,14,29H,10,25H2,1-4H3,(H,26,28)/t12-,14?,23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 3.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate is sourced from PubChem (CID 160921442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).