2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone

C29H38N2O3 — CID 70294628

IUPAC2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCCOc1cccc(Cn2cc(CC(=O)N3CCCC3)c3cc(OCCCC)ccc32)c1
InChIInChI=1S/C29H38N2O3/c1-3-5-16-33-25-11-9-10-23(18-25)21-31-22-24(19-29(32)30-14-7-8-15-30)27-20-26(12-13-28(27)31)34-17-6-4-2/h9-13,18,20,22H,3-8,14-17,19,21H2,1-2H3
InChIKeyHYLILFHLFVGHOW-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.21
Rot. Bonds12

About 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone

2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 70294628) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID70294628
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCCOc1cccc(Cn2cc(CC(=O)N3CCCC3)c3cc(OCCCC)ccc32)c1
InChIInChI=1S/C29H38N2O3/c1-3-5-16-33-25-11-9-10-23(18-25)21-31-22-24(19-29(32)30-14-7-8-15-30)27-20-26(12-13-28(27)31)34-17-6-4-2/h9-13,18,20,22H,3-8,14-17,19,21H2,1-2H3
InChIKeyHYLILFHLFVGHOW-UHFFFAOYSA-N
XLogP6.21
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
CID 12004832
2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183554
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111049546
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053001

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone (CID 70294628) is 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone is CCCCOc1cccc(Cn2cc(CC(=O)N3CCCC3)c3cc(OCCCC)ccc32)c1.
What is the InChIKey of 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HYLILFHLFVGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-3-5-16-33-25-11-9-10-23(18-25)21-31-22-24(19-29(32)30-14-7-8-15-30)27-20-26(12-13-28(27)31)34-17-6-4-2/h9-13,18,20,22H,3-8,14-17,19,21H2,1-2H3.
What are the key properties of 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone?
2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 462.63 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 70294628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).