2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide

C33H47N3O3 — CID 67561826

IUPAC2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(CCCc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C33H47N3O3/c1-7-9-14-21-33(34-26(4)37,32(38)35(5)22-10-8-2)31-25(3)36(23-15-18-27-16-12-11-13-17-27)30-20-19-28(39-6)24-29(30)31/h11-13,16-17,19-20,24H,7-10,14-15,18,21-23H2,1-6H3,(H,34,37)
InChIKeyCYMAASNEGZKNBR-UHFFFAOYSA-N
MW533.76 g/mol
LogP6.76
Rot. Bonds15

About 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide

2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide (PubChem CID 67561826) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide.

Molecular Properties

Compound Name2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide
PubChem CID67561826
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC Name2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide
SMILESCCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(CCCc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C33H47N3O3/c1-7-9-14-21-33(34-26(4)37,32(38)35(5)22-10-8-2)31-25(3)36(23-15-18-27-16-12-11-13-17-27)30-20-19-28(39-6)24-29(30)31/h11-13,16-17,19-20,24H,7-10,14-15,18,21-23H2,1-6H3,(H,34,37)
InChIKeyCYMAASNEGZKNBR-UHFFFAOYSA-N
XLogP6.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-butyl-N-methyloctanamide
CID 67562401
2-acetamido-2-[1-(4-butylbenzoyl)-5-methoxy-2-methylindol-3-yl]-N,N-diethylheptanamide
CID 67562415
2-acetamido-2-[1-benzyl-2-(4-fluorophenyl)-5-hydroxyindol-3-yl]-N-butyl-N-methyloctanamide
CID 67563864
3-(5-methoxy-2-methyl-1-octadecylindol-3-yl)propanoic acid
CID 70340163
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-(5-methoxy-2-methyl-1-octylindol-3-yl)acetohydrazide
CID 70239958
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603
9-butyl-3-methoxycarbazole
CID 132503458
2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N,N-diethylheptanamide
CID 67563522
2-[[2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dimethyloctanamide
CID 67563171
methyl 7-methoxy-9-pentylcarbazole-3-carboxylate
CID 66739573
5-methoxy-1,2-dimethyl-3-pentylindole
CID 129194157

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide?
The IUPAC name of 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide (CID 67561826) is 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide.
What is the SMILES notation for 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide?
The canonical SMILES for 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide is CCCCCC(NC(C)=O)(C(=O)N(C)CCCC)c1c(C)n(CCCc2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide?
The InChIKey is CYMAASNEGZKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-7-9-14-21-33(34-26(4)37,32(38)35(5)22-10-8-2)31-25(3)36(23-15-18-27-16-12-11-13-17-27)30-20-19-28(39-6)24-29(30)31/h11-13,16-17,19-20,24H,7-10,14-15,18,21-23H2,1-6H3,(H,34,37).
What are the key properties of 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide?
2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide has a molecular weight of 533.76 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-butyl-2-[5-methoxy-2-methyl-1-(3-phenylpropyl)indol-3-yl]-N-methylheptanamide is sourced from PubChem (CID 67561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).