(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C28H35FN4O — CID 91799379

IUPAC(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C28H35FN4O/c1-22-25(26-7-4-5-8-27(26)33(22)16-6-15-30(2)3)13-14-28(34)32-19-17-31(18-20-32)21-23-9-11-24(29)12-10-23/h4-5,7-14H,6,15-21H2,1-3H3/b14-13+
InChIKeyNGHPGZFHYZXBRZ-BUHFOSPRSA-N
MW462.61 g/mol
LogP4.40
Rot. Bonds8

About (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 91799379) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID91799379
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C28H35FN4O/c1-22-25(26-7-4-5-8-27(26)33(22)16-6-15-30(2)3)13-14-28(34)32-19-17-31(18-20-32)21-23-9-11-24(29)12-10-23/h4-5,7-14H,6,15-21H2,1-3H3/b14-13+
InChIKeyNGHPGZFHYZXBRZ-BUHFOSPRSA-N
XLogP4.40
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 91799379) is (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1c(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2n1CCCN(C)C.
What is the InChIKey of (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NGHPGZFHYZXBRZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-22-25(26-7-4-5-8-27(26)33(22)16-6-15-30(2)3)13-14-28(34)32-19-17-31(18-20-32)21-23-9-11-24(29)12-10-23/h4-5,7-14H,6,15-21H2,1-3H3/b14-13+.
What are the key properties of (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91799379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).