2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide

C29H39N3O3 — CID 67563171

IUPAC2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide
SMILESCCCCCCC(NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12)C(=O)N(C)C
InChIInChI=1S/C29H39N3O3/c1-6-7-8-12-15-26(29(34)31(3)4)30-28(33)19-24-21(2)32(20-22-13-10-9-11-14-22)27-17-16-23(35-5)18-25(24)27/h9-11,13-14,16-18,26H,6-8,12,15,19-20H2,1-5H3,(H,30,33)
InChIKeyAZYWSGWRKLANAQ-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.09
Rot. Bonds12

About 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide

2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide (PubChem CID 67563171) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide.

Molecular Properties

Compound Name2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide
PubChem CID67563171
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide
SMILESCCCCCCC(NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12)C(=O)N(C)C
InChIInChI=1S/C29H39N3O3/c1-6-7-8-12-15-26(29(34)31(3)4)30-28(33)19-24-21(2)32(20-22-13-10-9-11-14-22)27-17-16-23(35-5)18-25(24)27/h9-11,13-14,16-18,26H,6-8,12,15,19-20H2,1-5H3,(H,30,33)
InChIKeyAZYWSGWRKLANAQ-UHFFFAOYSA-N
XLogP5.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-butyl-2-[[2-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]acetyl]amino]-N-methylheptanamide
CID 67563555
2-(5-methoxy-2-methyl-1-octylindol-3-yl)acetohydrazide
CID 70239958
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(3-aminophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10712051
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
2-[1-[(2-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10832199
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
CID 67562401
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide?
The IUPAC name of 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide (CID 67563171) is 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide.
What is the SMILES notation for 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide?
The canonical SMILES for 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide is CCCCCCC(NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12)C(=O)N(C)C.
What is the InChIKey of 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide?
The InChIKey is AZYWSGWRKLANAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-6-7-8-12-15-26(29(34)31(3)4)30-28(33)19-24-21(2)32(20-22-13-10-9-11-14-22)27-17-16-23(35-5)18-25(24)27/h9-11,13-14,16-18,26H,6-8,12,15,19-20H2,1-5H3,(H,30,33).
What are the key properties of 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide?
2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide has a molecular weight of 477.65 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide is sourced from PubChem (CID 67563171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).