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

C29H37N3O5 — CID 140634498

IUPACN-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)NC[C@@H](O)c3ccccc3)c2c1
InChIInChI=1S/C29H37N3O5/c1-19(33)10-6-4-9-13-26(29(36)30-18-27(34)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(37-3)16-24(23)25/h5,7-8,11-12,14-16,26-27,31,34H,4,6,9-10,13,17-18H2,1-3H3,(H,30,36)(H,32,35)/t26?,27-/m1/s1
InChIKeyKDZPMOMYDZMAJD-SSYAZFEXSA-N
MW507.63 g/mol
LogP3.90
Rot. Bonds14

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

N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 140634498) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
PubChem CID140634498
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC NameN-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)NC[C@@H](O)c3ccccc3)c2c1
InChIInChI=1S/C29H37N3O5/c1-19(33)10-6-4-9-13-26(29(36)30-18-27(34)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(37-3)16-24(23)25/h5,7-8,11-12,14-16,26-27,31,34H,4,6,9-10,13,17-18H2,1-3H3,(H,30,36)(H,32,35)/t26?,27-/m1/s1
InChIKeyKDZPMOMYDZMAJD-SSYAZFEXSA-N
XLogP3.90
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 140634498) is N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)NC[C@@H](O)c3ccccc3)c2c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The InChIKey is KDZPMOMYDZMAJD-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19(33)10-6-4-9-13-26(29(36)30-18-27(34)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(37-3)16-24(23)25/h5,7-8,11-12,14-16,26-27,31,34H,4,6,9-10,13,17-18H2,1-3H3,(H,30,36)(H,32,35)/t26?,27-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 507.63 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 140634498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).