8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde

C26H32N2O2 — CID 10069802

IUPAC8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
SMILESCCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIInChI=1S/C26H32N2O2/c1-3-14-28(15-6-8-20-7-4-5-9-25(20)30-2)22-12-10-19-11-13-24-26(23(19)16-22)21(18-29)17-27-24/h4-5,7,9,11,13,17-18,22,27H,3,6,8,10,12,14-16H2,1-2H3
InChIKeyHXXAWZFROYWOFG-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.19
Rot. Bonds9

About 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde

8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde (PubChem CID 10069802) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde.

Molecular Properties

Compound Name8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
PubChem CID10069802
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
SMILESCCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIInChI=1S/C26H32N2O2/c1-3-14-28(15-6-8-20-7-4-5-9-25(20)30-2)22-12-10-19-11-13-24-26(23(19)16-22)21(18-29)17-27-24/h4-5,7,9,11,13,17-18,22,27H,3,6,8,10,12,14-16H2,1-2H3
InChIKeyHXXAWZFROYWOFG-UHFFFAOYSA-N
XLogP5.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The IUPAC name of 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde (CID 10069802) is 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde.
What is the SMILES notation for 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The canonical SMILES for 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde is CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1.
What is the InChIKey of 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The InChIKey is HXXAWZFROYWOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-14-28(15-6-8-20-7-4-5-9-25(20)30-2)22-12-10-19-11-13-24-26(23(19)16-22)21(18-29)17-27-24/h4-5,7,9,11,13,17-18,22,27H,3,6,8,10,12,14-16H2,1-2H3.
What are the key properties of 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde has a molecular weight of 404.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-methoxyphenyl)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde is sourced from PubChem (CID 10069802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).