(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide

C33H39N3O4 — CID 69317966

IUPAC(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C33H39N3O4/c1-22(37)9-5-4-6-12-31(33(39)34-18-17-24-13-14-25-10-7-8-11-26(25)19-24)36-32(38)21-28-23(2)35-30-16-15-27(40-3)20-29(28)30/h7-8,10-11,13-16,19-20,31,35H,4-6,9,12,17-18,21H2,1-3H3,(H,34,39)(H,36,38)/t31-/m0/s1
InChIKeyVMZBIBWEICACGT-HKBQPEDESA-N
MW541.69 g/mol
LogP5.56
Rot. Bonds14

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide (PubChem CID 69317966) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
PubChem CID69317966
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C33H39N3O4/c1-22(37)9-5-4-6-12-31(33(39)34-18-17-24-13-14-25-10-7-8-11-26(25)19-24)36-32(38)21-28-23(2)35-30-16-15-27(40-3)20-29(28)30/h7-8,10-11,13-16,19-20,31,35H,4-6,9,12,17-18,21H2,1-3H3,(H,34,39)(H,36,38)/t31-/m0/s1
InChIKeyVMZBIBWEICACGT-HKBQPEDESA-N
XLogP5.56
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634498
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-methylphenyl)-8-oxononanamide
CID 69328395
(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319537
(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319270
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide
CID 91580063
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide
CID 69321542
(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319086
(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69320577
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide
CID 69319784
N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634500
N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140528445
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]acetamide chloride
CID 87331674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide?
The IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide (CID 69317966) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide.
What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide?
The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3ccc4ccccc4c3)c2c1.
What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide?
The InChIKey is VMZBIBWEICACGT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39N3O4/c1-22(37)9-5-4-6-12-31(33(39)34-18-17-24-13-14-25-10-7-8-11-26(25)19-24)36-32(38)21-28-23(2)35-30-16-15-27(40-3)20-29(28)30/h7-8,10-11,13-16,19-20,31,35H,4-6,9,12,17-18,21H2,1-3H3,(H,34,39)(H,36,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide?
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide has a molecular weight of 541.69 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide is sourced from PubChem (CID 69317966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).