butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate

C24H27N3O5 — CID 140863161

IUPACbutyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate
SMILESCCCCOC(=O)N/C(N)=N/C12C(=O)c3ccccc3C1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C24H27N3O5/c1-4-5-12-31-22(29)26-21(25)27-23-18-11-10-15(14(2)3)13-19(18)32-24(23,30)17-9-7-6-8-16(17)20(23)28/h6-11,13-14,30H,4-5,12H2,1-3H3,(H3,25,26,27,29)
InChIKeyLAVCGTYAAYMPRL-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.28
Rot. Bonds5

About butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate

butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate (PubChem CID 140863161) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate.

Molecular Properties

Compound Namebutyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate
PubChem CID140863161
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namebutyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate
SMILESCCCCOC(=O)N/C(N)=N/C12C(=O)c3ccccc3C1(O)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C24H27N3O5/c1-4-5-12-31-22(29)26-21(25)27-23-18-11-10-15(14(2)3)13-19(18)32-24(23,30)17-9-7-6-8-16(17)20(23)28/h6-11,13-14,30H,4-5,12H2,1-3H3,(H3,25,26,27,29)
InChIKeyLAVCGTYAAYMPRL-UHFFFAOYSA-N
XLogP3.28
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
CID 90097606
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carboxamide
CID 90097621
4b,9b-diamino-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097750
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
CID 86716975
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
CID 71488468
1-(ethylamino)-4b,9b-dihydroxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097669
4b,9b-dihydroxy-2,3-dimethoxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097629
[10-oxo-4b-[(E)-3-phenylprop-2-enoyl]oxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl] (E)-3-phenylprop-2-enoate
CID 71487861
N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
CID 134250429
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202

Frequently Asked Questions

What is the IUPAC name of butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate?
The IUPAC name of butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate (CID 140863161) is butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate.
What is the SMILES notation for butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate?
The canonical SMILES for butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate is CCCCOC(=O)N/C(N)=N/C12C(=O)c3ccccc3C1(O)Oc1cc(C(C)C)ccc12.
What is the InChIKey of butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate?
The InChIKey is LAVCGTYAAYMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-5-12-31-22(29)26-21(25)27-23-18-11-10-15(14(2)3)13-19(18)32-24(23,30)17-9-7-6-8-16(17)20(23)28/h6-11,13-14,30H,4-5,12H2,1-3H3,(H3,25,26,27,29).
What are the key properties of butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate?
butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate is sourced from PubChem (CID 140863161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).