(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one

C28H35BrN2O2 — CID 46262219

IUPAC(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESCC(C)CN(CC(C)C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C28H35BrN2O2/c1-20(2)15-30(16-21(3)4)18-25(32)19-31-17-23(26-7-5-6-8-27(26)31)11-14-28(33)22-9-12-24(29)13-10-22/h5-14,17,20-21,25,32H,15-16,18-19H2,1-4H3/b14-11+
InChIKeyUZNKLDYQNHGJJC-SDNWHVSQSA-N
MW511.50 g/mol
LogP6.27
Rot. Bonds11

About (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one

(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 46262219) has the molecular formula C28H35BrN2O2 and a molecular weight of 511.50 g/mol. Its IUPAC name is (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID46262219
Molecular FormulaC28H35BrN2O2
Molecular Weight511.50 g/mol
Exact Mass510.19
IUPAC Name(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESCC(C)CN(CC(C)C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C28H35BrN2O2/c1-20(2)15-30(16-21(3)4)18-25(32)19-31-17-23(26-7-5-6-8-27(26)31)11-14-28(33)22-9-12-24(29)13-10-22/h5-14,17,20-21,25,32H,15-16,18-19H2,1-4H3/b14-11+
InChIKeyUZNKLDYQNHGJJC-SDNWHVSQSA-N
XLogP6.27
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768492
2-(2-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397335
2-(4-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397610
1-((4-Bromophenyl)methyl)-1H-indole-3-carboxaldehyde
CID 699438
(2E)-3-(1-methyl-1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 5905206
[1-(2-Hydroxyethyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone
CID 11708992
1-(2-Hydroxy-3-piperidylpropyl)indole-3-carbaldehyde
CID 3159806
1-(3-bromobenzyl)-1H-indole-3-carbaldehyde
CID 3293897
(2E)-3-{1-[2-hydroxy-3-(morpholin-4-yl)propyl]-1H-indol-3-yl}-1-(4-methylphenyl)prop-2-en-1-one
CID 5869515
2-[1-(4-Bromo-benzyl)-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10094023
(2E)-3-{1-[3-(dipropylamino)-2-hydroxypropyl]-1H-indol-3-yl}-1-phenylprop-2-en-1-one
CID 11835310
(2e)-3-{1-[3-(Dibutylamino)-2-hydroxypropyl]-1h-indol-3-yl}-1-phenylprop-2-en-1-one
CID 11835312

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one (CID 46262219) is (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one is CC(C)CN(CC(C)C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is UZNKLDYQNHGJJC-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H35BrN2O2/c1-20(2)15-30(16-21(3)4)18-25(32)19-31-17-23(26-7-5-6-8-27(26)31)11-14-28(33)22-9-12-24(29)13-10-22/h5-14,17,20-21,25,32H,15-16,18-19H2,1-4H3/b14-11+.
What are the key properties of (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one?
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 511.50 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 46262219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).