3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline

C29H34N2O6S — CID 24896271

IUPAC3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
SMILESCOc1cc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O6S/c1-20(2)24-19-31-15-7-6-9-25(31)29(24)38(32,33)23-12-10-22(11-13-23)37-16-8-14-30-21-17-26(34-3)28(36-5)27(18-21)35-4/h6-7,9-13,15,17-20,30H,8,14,16H2,1-5H3
InChIKeyMRHIVEXJAJTFSO-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.80
Rot. Bonds12

About 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline

3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline (PubChem CID 24896271) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
PubChem CID24896271
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
SMILESCOc1cc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1OC
InChIInChI=1S/C29H34N2O6S/c1-20(2)24-19-31-15-7-6-9-25(31)29(24)38(32,33)23-12-10-22(11-13-23)37-16-8-14-30-21-17-26(34-3)28(36-5)27(18-21)35-4/h6-7,9-13,15,17-20,30H,8,14,16H2,1-5H3
InChIKeyMRHIVEXJAJTFSO-UHFFFAOYSA-N
XLogP5.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
CID 160924668
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid
CID 19800280
2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine
CID 57317450
2-methyl-N-[3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]propan-2-amine
CID 10049017
2-methyl-N-[3-[4-[(2-propan-2-ylindolizin-1-yl)methyl]phenoxy]propyl]propan-2-amine
CID 68945865
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
1-(4-methoxyphenyl)sulfonyl-8-methyl-2-propan-2-ylindolizine
CID 14751730
3,4,5-trimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 8990569
N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
CID 19878306
N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine
CID 57298865
2-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)ethanesulfonamide
CID 110299951

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline (CID 24896271) is 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline is COc1cc(NCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
The InChIKey is MRHIVEXJAJTFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-20(2)24-19-31-15-7-6-9-25(31)29(24)38(32,33)23-12-10-22(11-13-23)37-16-8-14-30-21-17-26(34-3)28(36-5)27(18-21)35-4/h6-7,9-13,15,17-20,30H,8,14,16H2,1-5H3.
What are the key properties of 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline?
3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline has a molecular weight of 538.67 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline is sourced from PubChem (CID 24896271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).