4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine

C26H26N2O3 — CID 5012235

IUPAC4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C26H26N2O3/c27-13-5-4-8-21-22-15-20(29-16-18-6-2-1-3-7-18)10-11-23(22)28-26(21)19-9-12-24-25(14-19)31-17-30-24/h1-3,6-7,9-12,14-15,28H,4-5,8,13,16-17,27H2
InChIKeyBRPKNNFIBHDVQX-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.42
Rot. Bonds8

About 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (PubChem CID 5012235) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
PubChem CID5012235
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C26H26N2O3/c27-13-5-4-8-21-22-15-20(29-16-18-6-2-1-3-7-18)10-11-23(22)28-26(21)19-9-12-24-25(14-19)31-17-30-24/h1-3,6-7,9-12,14-15,28H,4-5,8,13,16-17,27H2
InChIKeyBRPKNNFIBHDVQX-UHFFFAOYSA-N
XLogP5.42
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
4-[2-(5-bromo-3-pyridinyl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 4012786
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275
3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid
CID 174324052
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
4-[5-ethoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4309736
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
CID 3997182

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine (CID 5012235) is 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
The InChIKey is BRPKNNFIBHDVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c27-13-5-4-8-21-22-15-20(29-16-18-6-2-1-3-7-18)10-11-23(22)28-26(21)19-9-12-24-25(14-19)31-17-30-24/h1-3,6-7,9-12,14-15,28H,4-5,8,13,16-17,27H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine has a molecular weight of 414.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5012235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).