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

C29H28N4O2 — CID 90930233

IUPAC1-[(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
SMILESCN(C)c1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cn1
InChIInChI=1S/C29H28N4O2/c1-32(2)26-11-7-19(18-30-26)8-12-27(34)33-15-13-23-22-5-3-4-6-24(22)31-28(23)29(33)21-9-10-25-20(17-21)14-16-35-25/h3-12,17-18,29,31H,13-16H2,1-2H3/t29-/m1/s1
InChIKeyRSSHBZVZRSNICU-GDLZYMKVSA-N
MW464.57 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 90930233) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID90930233
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name1-[(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
SMILESCN(C)c1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cn1
InChIInChI=1S/C29H28N4O2/c1-32(2)26-11-7-19(18-30-26)8-12-27(34)33-15-13-23-22-5-3-4-6-24(22)31-28(23)29(33)21-9-10-25-20(17-21)14-16-35-25/h3-12,17-18,29,31H,13-16H2,1-2H3/t29-/m1/s1
InChIKeyRSSHBZVZRSNICU-GDLZYMKVSA-N
XLogP4.75
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)CCO3)cn1.
What is the InChIKey of 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?
The InChIKey is RSSHBZVZRSNICU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-32(2)26-11-7-19(18-30-26)8-12-27(34)33-15-13-23-22-5-3-4-6-24(22)31-28(23)29(33)21-9-10-25-20(17-21)14-16-35-25/h3-12,17-18,29,31H,13-16H2,1-2H3/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90930233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).