(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

C28H27N5O2 — CID 166634624

IUPAC(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H27N5O2/c1-18-23(22-10-6-7-11-25(22)30-18)16-27(34)31-26(14-19-8-4-3-5-9-19)28(35)33(2)21-12-13-24-20(15-21)17-29-32-24/h3-13,15,17,26,30H,14,16H2,1-2H3,(H,29,32)(H,31,34)/t26-/m0/s1
InChIKeyABMDCTUURJHKMG-SANMLTNESA-N
MW465.56 g/mol
LogP4.29
Rot. Bonds7

About (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 166634624) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID166634624
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H27N5O2/c1-18-23(22-10-6-7-11-25(22)30-18)16-27(34)31-26(14-19-8-4-3-5-9-19)28(35)33(2)21-12-13-24-20(15-21)17-29-32-24/h3-13,15,17,26,30H,14,16H2,1-2H3,(H,29,32)(H,31,34)/t26-/m0/s1
InChIKeyABMDCTUURJHKMG-SANMLTNESA-N
XLogP4.29
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 166634624) is (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2[nH]ncc2c1.
What is the InChIKey of (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is ABMDCTUURJHKMG-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-23(22-10-6-7-11-25(22)30-18)16-27(34)31-26(14-19-8-4-3-5-9-19)28(35)33(2)21-12-13-24-20(15-21)17-29-32-24/h3-13,15,17,26,30H,14,16H2,1-2H3,(H,29,32)(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 465.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 166634624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).