1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate

C40H38N4O2 — CID 158011491

IUPAC1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
SMILESCCc1cnc(Cc2ccc3c(ccn3Cc3ccccc3)c2)c(C(=O)OC)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C25H24N2O2.C15H14N2/c1-3-18-14-22(25(28)29-2)23(26-16-18)15-20-9-10-24-21(13-20)11-12-27(24)17-19-7-5-4-6-8-19;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16H,3,15,17H2,1-2H3;1-10H,11,16H2
InChIKeyFEXZTXLRKRYMJA-UHFFFAOYSA-N
MW606.77 g/mol
LogP8.30
Rot. Bonds8

About 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate

1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate (PubChem CID 158011491) has the molecular formula C40H38N4O2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
PubChem CID158011491
Molecular FormulaC40H38N4O2
Molecular Weight606.77 g/mol
Exact Mass606.30
IUPAC Name1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
SMILESCCc1cnc(Cc2ccc3c(ccn3Cc3ccccc3)c2)c(C(=O)OC)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C25H24N2O2.C15H14N2/c1-3-18-14-22(25(28)29-2)23(26-16-18)15-20-9-10-24-21(13-20)11-12-27(24)17-19-7-5-4-6-8-19;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16H,3,15,17H2,1-2H3;1-10H,11,16H2
InChIKeyFEXZTXLRKRYMJA-UHFFFAOYSA-N
XLogP8.30
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
CID 159133612
5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine
CID 162134508
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
1-benzylindol-6-amine
CID 69325204
2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid
CID 115462296
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
[1-[(4-ethylphenyl)methyl]indol-5-yl]methanol
CID 102912425

Frequently Asked Questions

What is the IUPAC name of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate?
The IUPAC name of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate (CID 158011491) is 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate.
What is the SMILES notation for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate?
The canonical SMILES for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate is CCc1cnc(Cc2ccc3c(ccn3Cc3ccccc3)c2)c(C(=O)OC)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate?
The InChIKey is FEXZTXLRKRYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C15H14N2/c1-3-18-14-22(25(28)29-2)23(26-16-18)15-20-9-10-24-21(13-20)11-12-27(24)17-19-7-5-4-6-8-19;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16H,3,15,17H2,1-2H3;1-10H,11,16H2.
What are the key properties of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate?
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate is sourced from PubChem (CID 158011491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).