[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C30H32N4O3 — CID 143227548

IUPAC[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(O/C=C/CNCCO)c2)c2ccccc2N1
InChIInChI=1S/C30H32N4O3/c1-21-12-16-34(28-6-3-2-5-27(28)33-21)30(36)24-7-9-25(22-8-10-26-23(19-22)11-14-32-26)29(20-24)37-18-4-13-31-15-17-35/h2-11,14,18-21,31-33,35H,12-13,15-17H2,1H3/b18-4+
InChIKeyNXFDMUPDQAJTEJ-JJPRUIFNSA-N
MW496.61 g/mol
LogP5.16
Rot. Bonds8

About [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 143227548) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID143227548
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(O/C=C/CNCCO)c2)c2ccccc2N1
InChIInChI=1S/C30H32N4O3/c1-21-12-16-34(28-6-3-2-5-27(28)33-21)30(36)24-7-9-25(22-8-10-26-23(19-22)11-14-32-26)29(20-24)37-18-4-13-31-15-17-35/h2-11,14,18-21,31-33,35H,12-13,15-17H2,1H3/b18-4+
InChIKeyNXFDMUPDQAJTEJ-JJPRUIFNSA-N
XLogP5.16
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 143227548) is [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(O/C=C/CNCCO)c2)c2ccccc2N1.
What is the InChIKey of [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is NXFDMUPDQAJTEJ-JJPRUIFNSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-21-12-16-34(28-6-3-2-5-27(28)33-21)30(36)24-7-9-25(22-8-10-26-23(19-22)11-14-32-26)29(20-24)37-18-4-13-31-15-17-35/h2-11,14,18-21,31-33,35H,12-13,15-17H2,1H3/b18-4+.
What are the key properties of [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 496.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 143227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).