(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde

C25H26N2O3 — CID 134425984

IUPAC(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde
SMILESCOc1cc(C)c(/N=C/[C@@H]2CC3C=CC=CC3N2C=O)cc1OCc1ccccc1
InChIInChI=1S/C25H26N2O3/c1-18-12-24(29-2)25(30-16-19-8-4-3-5-9-19)14-22(18)26-15-21-13-20-10-6-7-11-23(20)27(21)17-28/h3-12,14-15,17,20-21,23H,13,16H2,1-2H3/b26-15+/t20?,21-,23?/m0/s1
InChIKeyFPCMLCUODHIPSH-QRUGIWDOSA-N
MW402.49 g/mol
LogP4.63
Rot. Bonds7

About (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde

(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde (PubChem CID 134425984) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde
PubChem CID134425984
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde
SMILESCOc1cc(C)c(/N=C/[C@@H]2CC3C=CC=CC3N2C=O)cc1OCc1ccccc1
InChIInChI=1S/C25H26N2O3/c1-18-12-24(29-2)25(30-16-19-8-4-3-5-9-19)14-22(18)26-15-21-13-20-10-6-7-11-23(20)27(21)17-28/h3-12,14-15,17,20-21,23H,13,16H2,1-2H3/b26-15+/t20?,21-,23?/m0/s1
InChIKeyFPCMLCUODHIPSH-QRUGIWDOSA-N
XLogP4.63
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde?
The IUPAC name of (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde (CID 134425984) is (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde.
What is the SMILES notation for (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde?
The canonical SMILES for (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde is COc1cc(C)c(/N=C/[C@@H]2CC3C=CC=CC3N2C=O)cc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde?
The InChIKey is FPCMLCUODHIPSH-QRUGIWDOSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-12-24(29-2)25(30-16-19-8-4-3-5-9-19)14-22(18)26-15-21-13-20-10-6-7-11-23(20)27(21)17-28/h3-12,14-15,17,20-21,23H,13,16H2,1-2H3/b26-15+/t20?,21-,23?/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde?
(2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde has a molecular weight of 402.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-2-methyl-5-phenylmethoxyphenyl)iminomethyl]-2,3,3a,7a-tetrahydroindole-1-carbaldehyde is sourced from PubChem (CID 134425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).