(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide

C26H26N4O3 — CID 72703897

IUPAC(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C26H26N4O3/c1-33-21-9-6-18(7-10-21)8-11-25(31)30-24(26(32)29-20-12-14-27-15-13-20)16-19-17-28-23-5-3-2-4-22(19)23/h2-7,9-10,12-15,17,24,28H,8,11,16H2,1H3,(H,30,31)(H,27,29,32)/t24-/m0/s1
InChIKeyRMCVSTLISHFPKZ-DEOSSOPVSA-N
MW442.52 g/mol
LogP3.87
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide

(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide (PubChem CID 72703897) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide
PubChem CID72703897
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C26H26N4O3/c1-33-21-9-6-18(7-10-21)8-11-25(31)30-24(26(32)29-20-12-14-27-15-13-20)16-19-17-28-23-5-3-2-4-22(19)23/h2-7,9-10,12-15,17,24,28H,8,11,16H2,1H3,(H,30,31)(H,27,29,32)/t24-/m0/s1
InChIKeyRMCVSTLISHFPKZ-DEOSSOPVSA-N
XLogP3.87
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide (CID 72703897) is (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide is COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide?
The InChIKey is RMCVSTLISHFPKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-21-9-6-18(7-10-21)8-11-25(31)30-24(26(32)29-20-12-14-27-15-13-20)16-19-17-28-23-5-3-2-4-22(19)23/h2-7,9-10,12-15,17,24,28H,8,11,16H2,1H3,(H,30,31)(H,27,29,32)/t24-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide?
(2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide has a molecular weight of 442.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)propanoylamino]-N-pyridin-4-ylpropanamide is sourced from PubChem (CID 72703897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).