N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine

C30H40I2N4 — CID 167175502

IUPACN-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine
SMILESCCCN(CC)CCc1cn(CCN(CCC)CCc2c[nH]c3c(I)cccc23)c2ccc(I)cc12
InChIInChI=1S/C30H40I2N4/c1-4-14-34(6-3)16-13-24-22-36(29-11-10-25(31)20-27(24)29)19-18-35(15-5-2)17-12-23-21-33-30-26(23)8-7-9-28(30)32/h7-11,20-22,33H,4-6,12-19H2,1-3H3
InChIKeyHUNKUDRWSZGEAQ-UHFFFAOYSA-N
MW710.49 g/mol
LogP7.56
Rot. Bonds14

About N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine

N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine (PubChem CID 167175502) has the molecular formula C30H40I2N4 and a molecular weight of 710.49 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine
PubChem CID167175502
Molecular FormulaC30H40I2N4
Molecular Weight710.49 g/mol
Exact Mass710.13
IUPAC NameN-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine
SMILESCCCN(CC)CCc1cn(CCN(CCC)CCc2c[nH]c3c(I)cccc23)c2ccc(I)cc12
InChIInChI=1S/C30H40I2N4/c1-4-14-34(6-3)16-13-24-22-36(29-11-10-25(31)20-27(24)29)19-18-35(15-5-2)17-12-23-21-33-30-26(23)8-7-9-28(30)32/h7-11,20-22,33H,4-6,12-19H2,1-3H3
InChIKeyHUNKUDRWSZGEAQ-UHFFFAOYSA-N
XLogP7.56
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.49
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine?
The IUPAC name of N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine (CID 167175502) is N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine?
The canonical SMILES for N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine is CCCN(CC)CCc1cn(CCN(CCC)CCc2c[nH]c3c(I)cccc23)c2ccc(I)cc12.
What is the InChIKey of N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine?
The InChIKey is HUNKUDRWSZGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40I2N4/c1-4-14-34(6-3)16-13-24-22-36(29-11-10-25(31)20-27(24)29)19-18-35(15-5-2)17-12-23-21-33-30-26(23)8-7-9-28(30)32/h7-11,20-22,33H,4-6,12-19H2,1-3H3.
What are the key properties of N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine?
N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine has a molecular weight of 710.49 g/mol, XLogP of 7.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-iodo-1-[2-[2-(7-iodo-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-3-yl]ethyl]propan-1-amine is sourced from PubChem (CID 167175502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).