1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone

C29H38N2O — CID 71166067

IUPAC1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2[C@H](CCCCc3ccccc3)CC[C@@H]2C)c2c(C)cccc12
InChIInChI=1S/C29H38N2O/c1-22-11-9-16-27-28(24(3)32)21-30(29(22)27)19-10-20-31-23(2)17-18-26(31)15-8-7-14-25-12-5-4-6-13-25/h4-6,9,11-13,16,21,23,26H,7-8,10,14-15,17-20H2,1-3H3/t23-,26+/m0/s1
InChIKeyXFTXNSUKYQFGTP-JYFHCDHNSA-N
MW430.64 g/mol
LogP6.81
Rot. Bonds10

About 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone

1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 71166067) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID71166067
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2[C@H](CCCCc3ccccc3)CC[C@@H]2C)c2c(C)cccc12
InChIInChI=1S/C29H38N2O/c1-22-11-9-16-27-28(24(3)32)21-30(29(22)27)19-10-20-31-23(2)17-18-26(31)15-8-7-14-25-12-5-4-6-13-25/h4-6,9,11-13,16,21,23,26H,7-8,10,14-15,17-20H2,1-3H3/t23-,26+/m0/s1
InChIKeyXFTXNSUKYQFGTP-JYFHCDHNSA-N
XLogP6.81
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone (CID 71166067) is 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2[C@H](CCCCc3ccccc3)CC[C@@H]2C)c2c(C)cccc12.
What is the InChIKey of 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is XFTXNSUKYQFGTP-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H38N2O/c1-22-11-9-16-27-28(24(3)32)21-30(29(22)27)19-10-20-31-23(2)17-18-26(31)15-8-7-14-25-12-5-4-6-13-25/h4-6,9,11-13,16,21,23,26H,7-8,10,14-15,17-20H2,1-3H3/t23-,26+/m0/s1.
What are the key properties of 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone?
1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 430.64 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 71166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).