(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

C32H38N4O4 — CID 71595937

IUPAC(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCOCCCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2ccccc21
InChIInChI=1S/C32H38N4O4/c1-23-27(26-14-8-9-15-29(26)36(23)18-10-11-19-39-3)21-30(37)34-28(20-24-12-6-5-7-13-24)32(38)35(2)25-16-17-31(40-4)33-22-25/h5-9,12-17,22,28H,10-11,18-21H2,1-4H3,(H,34,37)/t28-/m0/s1
InChIKeyKQRNGZSAOBJXSL-NDEPHWFRSA-N
MW542.68 g/mol
LogP4.71
Rot. Bonds13

About (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (PubChem CID 71595937) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
PubChem CID71595937
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCOCCCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2ccccc21
InChIInChI=1S/C32H38N4O4/c1-23-27(26-14-8-9-15-29(26)36(23)18-10-11-19-39-3)21-30(37)34-28(20-24-12-6-5-7-13-24)32(38)35(2)25-16-17-31(40-4)33-22-25/h5-9,12-17,22,28H,10-11,18-21H2,1-4H3,(H,34,37)/t28-/m0/s1
InChIKeyKQRNGZSAOBJXSL-NDEPHWFRSA-N
XLogP4.71
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[1-[2-(dimethylamino)ethyl]-2,4,7-trimethylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
CID 71594860
2-[[2-(2,4-dimethyl-3-pentylindol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
CID 123879724
(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
CID 163868814
(2S)-2-[[2-[7-chloro-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetyl]amino]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 71595539
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-N,3-diphenylpropanamide
CID 71594954
N-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]-3-phenylpropanamide
CID 162471130
(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenyl-N-pyridin-3-ylpropanamide
CID 162661530
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (CID 71595937) is (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is COCCCCn1c(C)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2ccccc21.
What is the InChIKey of (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The InChIKey is KQRNGZSAOBJXSL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-23-27(26-14-8-9-15-29(26)36(23)18-10-11-19-39-3)21-30(37)34-28(20-24-12-6-5-7-13-24)32(38)35(2)25-16-17-31(40-4)33-22-25/h5-9,12-17,22,28H,10-11,18-21H2,1-4H3,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide has a molecular weight of 542.68 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(4-methoxybutyl)-2-methylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).