4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline

C36H39N3 — CID 143856356

IUPAC4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline
SMILESCC(C)CN=C1C=CC(=C(c2ccc(NCC(C)C)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1
InChIInChI=1S/C36H39N3/c1-25(2)23-37-30-19-15-27(16-20-30)34(28-17-21-31(22-18-28)38-24-26(3)4)35-32-13-9-10-14-33(32)39(5)36(35)29-11-7-6-8-12-29/h6-22,25-26,37H,23-24H2,1-5H3/b34-28-,38-31+
InChIKeyIYFALEGMONZCDI-HQVCFGCUSA-N
MW513.73 g/mol
LogP8.94
Rot. Bonds8

About 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline

4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline (PubChem CID 143856356) has the molecular formula C36H39N3 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline
PubChem CID143856356
Molecular FormulaC36H39N3
Molecular Weight513.73 g/mol
Exact Mass513.31
IUPAC Name4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline
SMILESCC(C)CN=C1C=CC(=C(c2ccc(NCC(C)C)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1
InChIInChI=1S/C36H39N3/c1-25(2)23-37-30-19-15-27(16-20-30)34(28-17-21-31(22-18-28)38-24-26(3)4)35-32-13-9-10-14-33(32)39(5)36(35)29-11-7-6-8-12-29/h6-22,25-26,37H,23-24H2,1-5H3/b34-28-,38-31+
InChIKeyIYFALEGMONZCDI-HQVCFGCUSA-N
XLogP8.94
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline?
The IUPAC name of 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline (CID 143856356) is 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline.
What is the SMILES notation for 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline?
The canonical SMILES for 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline is CC(C)CN=C1C=CC(=C(c2ccc(NCC(C)C)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1.
What is the InChIKey of 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline?
The InChIKey is IYFALEGMONZCDI-HQVCFGCUSA-N. The full InChI is InChI=1S/C36H39N3/c1-25(2)23-37-30-19-15-27(16-20-30)34(28-17-21-31(22-18-28)38-24-26(3)4)35-32-13-9-10-14-33(32)39(5)36(35)29-11-7-6-8-12-29/h6-22,25-26,37H,23-24H2,1-5H3/b34-28-,38-31+.
What are the key properties of 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline?
4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline has a molecular weight of 513.73 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline is sourced from PubChem (CID 143856356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).