3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one

C35H42N2O3 — CID 139689106

IUPAC3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CCCC)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C35H42N2O3/c1-6-10-22-37-25(5)33(28-17-13-15-19-31(28)37)35(29-18-14-12-16-27(29)34(38)40-35)30-21-20-26(36(8-3)9-4)24-32(30)39-23-11-7-2/h12-21,24H,6-11,22-23H2,1-5H3
InChIKeyUATHJRKGBMQDDY-UHFFFAOYSA-N
MW538.73 g/mol
LogP8.24
Rot. Bonds12

About 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one

3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one (PubChem CID 139689106) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
PubChem CID139689106
Molecular FormulaC35H42N2O3
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC Name3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CCCC)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C35H42N2O3/c1-6-10-22-37-25(5)33(28-17-13-15-19-31(28)37)35(29-18-14-12-16-27(29)34(38)40-35)30-21-20-26(36(8-3)9-4)24-32(30)39-23-11-7-2/h12-21,24H,6-11,22-23H2,1-5H3
InChIKeyUATHJRKGBMQDDY-UHFFFAOYSA-N
XLogP8.24
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.24
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

3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
CID 139669632
3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 14366001
5-[4-(diethylamino)-2-pentoxyphenyl]-5-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 14177724
3-[4-(diethylamino)-2-ethoxyphenyl]-3-(2-methyl-1-octadecan-9-ylindol-3-yl)-2-benzofuran-1-one
CID 19856988
2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate
CID 54343139
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one;6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 162227217
7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885391
7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177718
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 18998081
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 58964023
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283883

Frequently Asked Questions

What is the IUPAC name of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one (CID 139689106) is 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one is CCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CCCC)c3ccccc23)OC(=O)c2ccccc21.
What is the InChIKey of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is UATHJRKGBMQDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-6-10-22-37-25(5)33(28-17-13-15-19-31(28)37)35(29-18-14-12-16-27(29)34(38)40-35)30-21-20-26(36(8-3)9-4)24-32(30)39-23-11-7-2/h12-21,24H,6-11,22-23H2,1-5H3.
What are the key properties of 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one?
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 538.73 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 139689106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).