3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one

C34H29NO4 — CID 135022651

IUPAC3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
SMILESCCCCCCn1c2ccc(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)ccc21
InChIInChI=1S/C34H29NO4/c1-2-3-4-9-18-35-29-16-14-21(31-23-10-5-7-12-25(23)33(36)38-31)19-27(29)28-20-22(15-17-30(28)35)32-24-11-6-8-13-26(24)34(37)39-32/h5-8,10-17,19-20,31-32H,2-4,9,18H2,1H3
InChIKeyPKSWNPLKWILWCG-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.89
Rot. Bonds7

About 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one

3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one (PubChem CID 135022651) has the molecular formula C34H29NO4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
PubChem CID135022651
Molecular FormulaC34H29NO4
Molecular Weight515.61 g/mol
Exact Mass515.21
IUPAC Name3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
SMILESCCCCCCn1c2ccc(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)ccc21
InChIInChI=1S/C34H29NO4/c1-2-3-4-9-18-35-29-16-14-21(31-23-10-5-7-12-25(23)33(36)38-31)19-27(29)28-20-22(15-17-30(28)35)32-24-11-6-8-13-26(24)34(37)39-32/h5-8,10-17,19-20,31-32H,2-4,9,18H2,1H3
InChIKeyPKSWNPLKWILWCG-UHFFFAOYSA-N
XLogP7.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Indocate
CID 65776
Amindocate
CID 178144
Isoindolinone Urea derivative
CID 44394105
1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
Methyl 9-(3-morpholinopropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397328
ethyl 9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole-3-carboxylate
CID 57402501
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CID 162584
3-(dimethylamino)propyl 1-benzyl-2,3-dimethyl-1H-indole-5-carboxylate
CID 1736240

Frequently Asked Questions

What is the IUPAC name of 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one (CID 135022651) is 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one is CCCCCCn1c2ccc(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)ccc21.
What is the InChIKey of 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is PKSWNPLKWILWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4/c1-2-3-4-9-18-35-29-16-14-21(31-23-10-5-7-12-25(23)33(36)38-31)19-27(29)28-20-22(15-17-30(28)35)32-24-11-6-8-13-26(24)34(37)39-32/h5-8,10-17,19-20,31-32H,2-4,9,18H2,1H3.
What are the key properties of 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 515.61 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 135022651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).