N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide

C30H40N2O5 — CID 134250429

IUPACN-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
SMILESCCCCCC(=O)NC12C(=O)c3c(N)cccc3C1(OC(O)CCCCC)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C30H40N2O5/c1-5-7-9-14-25(33)32-29-21-17-16-20(19(3)4)18-24(21)36-30(29,37-26(34)15-10-8-6-2)22-12-11-13-23(31)27(22)28(29)35/h11-13,16-19,26,34H,5-10,14-15,31H2,1-4H3,(H,32,33)
InChIKeyJINXKOXYCISUJE-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.64
Rot. Bonds12

About N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide

N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide (PubChem CID 134250429) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide.

Molecular Properties

Compound NameN-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
PubChem CID134250429
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC NameN-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
SMILESCCCCCC(=O)NC12C(=O)c3c(N)cccc3C1(OC(O)CCCCC)Oc1cc(C(C)C)ccc12
InChIInChI=1S/C30H40N2O5/c1-5-7-9-14-25(33)32-29-21-17-16-20(19(3)4)18-24(21)36-30(29,37-26(34)15-10-8-6-2)22-12-11-13-23(31)27(22)28(29)35/h11-13,16-19,26,34H,5-10,14-15,31H2,1-4H3,(H,32,33)
InChIKeyJINXKOXYCISUJE-UHFFFAOYSA-N
XLogP5.64
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
CID 138662068
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
CID 172857555
2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172683750
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
CID 159565640
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
CID 71487807
1-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-phenylthiourea
CID 71488467
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
CID 140639211
2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172692431
1-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]-3-ethylurea
CID 90097606
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid
CID 151522171

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide?
The IUPAC name of N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide (CID 134250429) is N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide.
What is the SMILES notation for N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide?
The canonical SMILES for N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide is CCCCCC(=O)NC12C(=O)c3c(N)cccc3C1(OC(O)CCCCC)Oc1cc(C(C)C)ccc12.
What is the InChIKey of N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide?
The InChIKey is JINXKOXYCISUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-5-7-9-14-25(33)32-29-21-17-16-20(19(3)4)18-24(21)36-30(29,37-26(34)15-10-8-6-2)22-12-11-13-23(31)27(22)28(29)35/h11-13,16-19,26,34H,5-10,14-15,31H2,1-4H3,(H,32,33).
What are the key properties of N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide?
N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide has a molecular weight of 508.66 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide is sourced from PubChem (CID 134250429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).