3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride

C28H30BrClN4O2 — CID 24955457

IUPAC3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)N(CCc1c[nH]c2ccccc12)C(C(=O)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN4O2.ClH/c29-23-12-10-21(11-13-23)27(28(35)32-18-20-6-2-1-3-7-20)33(26(34)14-16-30)17-15-22-19-31-25-9-5-4-8-24(22)25;/h1-13,19,27,31H,14-18,30H2,(H,32,35);1H
InChIKeyUULKUBYEYVGFSI-UHFFFAOYSA-N
MW569.93 g/mol
LogP5.13
Rot. Bonds10

About 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride

3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride (PubChem CID 24955457) has the molecular formula C28H30BrClN4O2 and a molecular weight of 569.93 g/mol. Its IUPAC name is 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
PubChem CID24955457
Molecular FormulaC28H30BrClN4O2
Molecular Weight569.93 g/mol
Exact Mass568.12
IUPAC Name3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)N(CCc1c[nH]c2ccccc12)C(C(=O)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN4O2.ClH/c29-23-12-10-21(11-13-23)27(28(35)32-18-20-6-2-1-3-7-20)33(26(34)14-16-30)17-15-22-19-31-25-9-5-4-8-24(22)25;/h1-13,19,27,31H,14-18,30H2,(H,32,35);1H
InChIKeyUULKUBYEYVGFSI-UHFFFAOYSA-N
XLogP5.13
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-anilino-1-(2-methoxyphenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 24956532
3-benzyl-1-[(2-fluorophenyl)methyl]-1-[2-(1H-indol-3-yl)ethyl]urea
CID 42695619
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
N-[(1R)-1-(4-bromophenyl)propyl]-3-(1H-indol-3-yl)propanamide
CID 41099576
N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 70209057
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
N-[2-(1H-indol-3-yl)ethyl]benzohydrazide
CID 151440969
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113121768

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride (CID 24955457) is 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride is Cl.NCCC(=O)N(CCc1c[nH]c2ccccc12)C(C(=O)NCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
The InChIKey is UULKUBYEYVGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2.ClH/c29-23-12-10-21(11-13-23)27(28(35)32-18-20-6-2-1-3-7-20)33(26(34)14-16-30)17-15-22-19-31-25-9-5-4-8-24(22)25;/h1-13,19,27,31H,14-18,30H2,(H,32,35);1H.
What are the key properties of 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride?
3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride has a molecular weight of 569.93 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(benzylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 24955457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).