1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde

C35H32N2O2 — CID 174681099

IUPAC1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
SMILESCCCCn1c(-c2ccccc2)c(C=O)c2ccccc21.Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIInChI=1S/C19H19NO.C16H13NO/c1-2-3-13-20-18-12-8-7-11-16(18)17(14-21)19(20)15-9-5-4-6-10-15;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-12,14H,2-3,13H2,1H3;2-11H,1H3
InChIKeyWNZNTPWYQPPCNA-UHFFFAOYSA-N
MW512.65 g/mol
LogP8.58
Rot. Bonds7

About 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde

1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde (PubChem CID 174681099) has the molecular formula C35H32N2O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
PubChem CID174681099
Molecular FormulaC35H32N2O2
Molecular Weight512.65 g/mol
Exact Mass512.25
IUPAC Name1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
SMILESCCCCn1c(-c2ccccc2)c(C=O)c2ccccc21.Cn1c(-c2ccccc2)c(C=O)c2ccccc21
InChIInChI=1S/C19H19NO.C16H13NO/c1-2-3-13-20-18-12-8-7-11-16(18)17(14-21)19(20)15-9-5-4-6-10-15;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-12,14H,2-3,13H2,1H3;2-11H,1H3
InChIKeyWNZNTPWYQPPCNA-UHFFFAOYSA-N
XLogP8.58
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-nitroso-2-phenylindole
CID 155676886
iodomethane;1-methyl-2-phenylindole-3-carbaldehyde;2-phenyl-1H-indole-3-carbaldehyde;vanadium
CID 157499286
1-methyl-3-pentyl-2-phenylindole
CID 102287854
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde
CID 135059748
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
benzene;9-octylcarbazole
CID 175067369
1-ethyl-3-[2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-phenylindole
CID 54192979
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The IUPAC name of 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde (CID 174681099) is 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde.
What is the SMILES notation for 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The canonical SMILES for 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde is CCCCn1c(-c2ccccc2)c(C=O)c2ccccc21.Cn1c(-c2ccccc2)c(C=O)c2ccccc21.
What is the InChIKey of 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
The InChIKey is WNZNTPWYQPPCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.C16H13NO/c1-2-3-13-20-18-12-8-7-11-16(18)17(14-21)19(20)15-9-5-4-6-10-15;1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h4-12,14H,2-3,13H2,1H3;2-11H,1H3.
What are the key properties of 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde?
1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde has a molecular weight of 512.65 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde is sourced from PubChem (CID 174681099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).