(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

C28H25N3O2 — CID 66993289

IUPAC(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C28H25N3O2/c29-21-9-5-18(6-10-21)7-12-26(32)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)20-8-11-25-19(17-20)14-16-33-25/h1-12,17,28,30H,13-16,29H2/b12-7+/t28-/m1/s1
InChIKeyZHXMAYHTMTYGFE-KJBIALHLSA-N
MW435.53 g/mol
LogP4.87
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (PubChem CID 66993289) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
PubChem CID66993289
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C28H25N3O2/c29-21-9-5-18(6-10-21)7-12-26(32)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)20-8-11-25-19(17-20)14-16-33-25/h1-12,17,28,30H,13-16,29H2/b12-7+/t28-/m1/s1
InChIKeyZHXMAYHTMTYGFE-KJBIALHLSA-N
XLogP4.87
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 54060965
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one
CID 91531260
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[6-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 90930233
(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993824
(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993978
4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 91011689
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647
(E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66994151
(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 18800032
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
CID 54165667
3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54497479
(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 46227700

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one (CID 66993289) is (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is Nc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
The InChIKey is ZHXMAYHTMTYGFE-KJBIALHLSA-N. The full InChI is InChI=1S/C28H25N3O2/c29-21-9-5-18(6-10-21)7-12-26(32)31-15-13-23-22-3-1-2-4-24(22)30-27(23)28(31)20-8-11-25-19(17-20)14-16-33-25/h1-12,17,28,30H,13-16,29H2/b12-7+/t28-/m1/s1.
What are the key properties of (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one has a molecular weight of 435.53 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66993289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).