ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide

C39H43N7O3 — CID 158118455

IUPACethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(NCCc3ccccc3)c2[nH]1.CCOC(=O)c1cc2cccc(NCCc3ccccc3)c2n1C
InChIInChI=1S/C20H22N2O2.C19H21N5O/c1-3-24-20(23)18-14-16-10-7-11-17(19(16)22(18)2)21-13-12-15-8-5-4-6-9-15;1-21-19(20)24-18(25)16-12-14-8-5-9-15(17(14)23-16)22-11-10-13-6-3-2-4-7-13/h4-11,14,21H,3,12-13H2,1-2H3;2-9,12,22-23H,10-11H2,1H3,(H3,20,21,24,25)
InChIKeyFRHUWPMDJRNCLN-UHFFFAOYSA-N
MW657.82 g/mol
LogP6.51
Rot. Bonds11

About ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide

ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide (PubChem CID 158118455) has the molecular formula C39H43N7O3 and a molecular weight of 657.82 g/mol. Its IUPAC name is ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound Nameethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide
PubChem CID158118455
Molecular FormulaC39H43N7O3
Molecular Weight657.82 g/mol
Exact Mass657.34
IUPAC Nameethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(NCCc3ccccc3)c2[nH]1.CCOC(=O)c1cc2cccc(NCCc3ccccc3)c2n1C
InChIInChI=1S/C20H22N2O2.C19H21N5O/c1-3-24-20(23)18-14-16-10-7-11-17(19(16)22(18)2)21-13-12-15-8-5-4-6-9-15;1-21-19(20)24-18(25)16-12-14-8-5-9-15(17(14)23-16)22-11-10-13-6-3-2-4-7-13/h4-11,14,21H,3,12-13H2,1-2H3;2-9,12,22-23H,10-11H2,1H3,(H3,20,21,24,25)
InChIKeyFRHUWPMDJRNCLN-UHFFFAOYSA-N
XLogP6.51
TPSA138.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid
CID 174277455
7-acetamido-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216865
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
7-(2-aminophenoxy)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213619
ethyl 7-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylate
CID 86612303
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70215864
N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70214887
N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70215082
N-(N'-methylcarbamimidoyl)-6-phenylmethoxy-1H-indole-2-carboxamide;hydrochloride
CID 70214874
N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
CID 139697399
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide?
The IUPAC name of ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide (CID 158118455) is ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide?
The canonical SMILES for ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2cccc(NCCc3ccccc3)c2[nH]1.CCOC(=O)c1cc2cccc(NCCc3ccccc3)c2n1C.
What is the InChIKey of ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide?
The InChIKey is FRHUWPMDJRNCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C19H21N5O/c1-3-24-20(23)18-14-16-10-7-11-17(19(16)22(18)2)21-13-12-15-8-5-4-6-9-15;1-21-19(20)24-18(25)16-12-14-8-5-9-15(17(14)23-16)22-11-10-13-6-3-2-4-7-13/h4-11,14,21H,3,12-13H2,1-2H3;2-9,12,22-23H,10-11H2,1H3,(H3,20,21,24,25).
What are the key properties of ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide?
ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide has a molecular weight of 657.82 g/mol, XLogP of 6.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 158118455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).