(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H24BrN3O2 — CID 162677098

IUPAC(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C26H24BrN3O2/c1-30(21-13-11-20(27)12-14-21)26(32)24(15-18-7-3-2-4-8-18)29-25(31)16-19-17-28-23-10-6-5-9-22(19)23/h2-14,17,24,28H,15-16H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyKBNWUWGHJNNFOJ-DEOSSOPVSA-N
MW490.40 g/mol
LogP4.86
Rot. Bonds7

About (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 162677098) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID162677098
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C26H24BrN3O2/c1-30(21-13-11-20(27)12-14-21)26(32)24(15-18-7-3-2-4-8-18)29-25(31)16-19-17-28-23-10-6-5-9-22(19)23/h2-14,17,24,28H,15-16H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyKBNWUWGHJNNFOJ-DEOSSOPVSA-N
XLogP4.86
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Brevianamide F
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c[L-Phe-D-pro-L-Phe-L-trp]
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Pmx-205
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Pmx-53
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CID 7091706
c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393
(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 162677098) is (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is KBNWUWGHJNNFOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-30(21-13-11-20(27)12-14-21)26(32)24(15-18-7-3-2-4-8-18)29-25(31)16-19-17-28-23-10-6-5-9-22(19)23/h2-14,17,24,28H,15-16H2,1H3,(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 490.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 162677098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).