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

C25H29ClN2O2 — CID 10432512

IUPAC8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
SMILESCCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIInChI=1S/C25H29ClN2O2/c1-2-11-28(12-4-13-30-22-6-3-5-20(26)14-22)21-9-7-18-8-10-24-25(23(18)15-21)19(17-29)16-27-24/h3,5-6,8,10,14,16-17,21,27H,2,4,7,9,11-13,15H2,1H3
InChIKeyKTENZVQFGHICMF-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.67
Rot. Bonds9

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

8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde (PubChem CID 10432512) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde.

Molecular Properties

Compound Name8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
PubChem CID10432512
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
SMILESCCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIInChI=1S/C25H29ClN2O2/c1-2-11-28(12-4-13-30-22-6-3-5-20(26)14-22)21-9-7-18-8-10-24-25(23(18)15-21)19(17-29)16-27-24/h3,5-6,8,10,14,16-17,21,27H,2,4,7,9,11-13,15H2,1H3
InChIKeyKTENZVQFGHICMF-UHFFFAOYSA-N
XLogP5.67
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The IUPAC name of 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde (CID 10432512) is 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde.
What is the SMILES notation for 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The canonical SMILES for 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde is CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1.
What is the InChIKey of 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
The InChIKey is KTENZVQFGHICMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-2-11-28(12-4-13-30-22-6-3-5-20(26)14-22)21-9-7-18-8-10-24-25(23(18)15-21)19(17-29)16-27-24/h3,5-6,8,10,14,16-17,21,27H,2,4,7,9,11-13,15H2,1H3.
What are the key properties of 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde?
8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde has a molecular weight of 424.97 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-chlorophenoxy)propyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde is sourced from PubChem (CID 10432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).