[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

C40H31N3O4 — CID 153352968

IUPAC[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1OC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12
InChIInChI=1S/C40H31N3O4/c1-23(31-22-46-35-17-9-5-12-27(31)35)39-30(21-44)26-11-4-8-16-34(26)43(39)47-40(45)37-28-13-3-7-15-33(28)42-38(37)36(24-18-19-24)29-20-41-32-14-6-2-10-25(29)32/h2-17,20-24,36,41-42H,18-19H2,1H3
InChIKeyFUVQXBHMCXGBKF-UHFFFAOYSA-N
MW617.71 g/mol
LogP9.13
Rot. Bonds8

About [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate

[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (PubChem CID 153352968) has the molecular formula C40H31N3O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
PubChem CID153352968
Molecular FormulaC40H31N3O4
Molecular Weight617.71 g/mol
Exact Mass617.23
IUPAC Name[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
SMILESCC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1OC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12
InChIInChI=1S/C40H31N3O4/c1-23(31-22-46-35-17-9-5-12-27(31)35)39-30(21-44)26-11-4-8-16-34(26)43(39)47-40(45)37-28-13-3-7-15-33(28)42-38(37)36(24-18-19-24)29-20-41-32-14-6-2-10-25(29)32/h2-17,20-24,36,41-42H,18-19H2,1H3
InChIKeyFUVQXBHMCXGBKF-UHFFFAOYSA-N
XLogP9.13
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11428376
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 4238462
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6255512
2-Furan-2-YL-2-(1H-indol-3-YL)-ethylamine acetate
CID 24746779
3-[furan-2-yl(1H-indol-3-yl)methyl]-1H-indole
CID 11370382
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 6071472
Mmp-9-IN-6
CID 140896426
L-Tryptophan, N-(5-(2-furanyl)-3-oxo-4-pentenyl)-, phenyl ester, (E)-
CID 6448997

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The IUPAC name of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate (CID 153352968) is [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate.
What is the SMILES notation for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The canonical SMILES for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is CC(c1coc2ccccc12)c1c(C=O)c2ccccc2n1OC(=O)c1c(C(c2c[nH]c3ccccc23)C2CC2)[nH]c2ccccc12.
What is the InChIKey of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
The InChIKey is FUVQXBHMCXGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O4/c1-23(31-22-46-35-17-9-5-12-27(31)35)39-30(21-44)26-11-4-8-16-34(26)43(39)47-40(45)37-28-13-3-7-15-33(28)42-38(37)36(24-18-19-24)29-20-41-32-14-6-2-10-25(29)32/h2-17,20-24,36,41-42H,18-19H2,1H3.
What are the key properties of [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate?
[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 9.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 153352968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).