N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate

C57H60N6O10 — CID 157092604

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate
SMILESC=C(C)C(=O)NCCc1c[nH]c2ccccc12.C=C(C)C(=O)Nc1ccc2[nH]c(C)cc2c1.C=C(C)C(=O)OCCOC(=O)c1cc2ccccc2[nH]1.C=C(C)C(=O)OCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/2C15H15NO4.C14H16N2O.C13H14N2O/c1-10(2)14(17)19-7-8-20-15(18)12-3-4-13-11(9-12)5-6-16-13;1-10(2)14(17)19-7-8-20-15(18)13-9-11-5-3-4-6-12(11)16-13;1-10(2)14(17)15-8-7-11-9-16-13-6-4-3-5-12(11)13;1-8(2)13(16)15-11-4-5-12-10(7-11)6-9(3)14-12/h2*3-6,9,16H,1,7-8H2,2H3;3-6,9,16H,1,7-8H2,2H3,(H,15,17);4-7,14H,1H2,2-3H3,(H,15,16)
InChIKeyAEVKGRIBKAJCBX-UHFFFAOYSA-N
MW989.14 g/mol
LogP10.28
Rot. Bonds16

About N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate

N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate (PubChem CID 157092604) has the molecular formula C57H60N6O10 and a molecular weight of 989.14 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate
PubChem CID157092604
Molecular FormulaC57H60N6O10
Molecular Weight989.14 g/mol
Exact Mass988.44
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate
SMILESC=C(C)C(=O)NCCc1c[nH]c2ccccc12.C=C(C)C(=O)Nc1ccc2[nH]c(C)cc2c1.C=C(C)C(=O)OCCOC(=O)c1cc2ccccc2[nH]1.C=C(C)C(=O)OCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/2C15H15NO4.C14H16N2O.C13H14N2O/c1-10(2)14(17)19-7-8-20-15(18)12-3-4-13-11(9-12)5-6-16-13;1-10(2)14(17)19-7-8-20-15(18)13-9-11-5-3-4-6-12(11)16-13;1-10(2)14(17)15-8-7-11-9-16-13-6-4-3-5-12(11)13;1-8(2)13(16)15-11-4-5-12-10(7-11)6-9(3)14-12/h2*3-6,9,16H,1,7-8H2,2H3;3-6,9,16H,1,7-8H2,2H3,(H,15,17);4-7,14H,1H2,2-3H3,(H,15,16)
InChIKeyAEVKGRIBKAJCBX-UHFFFAOYSA-N
XLogP10.28
TPSA226.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.14
LogP ≤ 510.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate with MolForge

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Related Compounds

ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377565
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10071124
4-{[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10770447
methyl 3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
CID 44453286
methyl 3-[3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70687381
benzyl (2S)-2-[[4-amino-3-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118734259
benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118734293
Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
US8785489, ethyl 5-(2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]carbamoyl}pyridin-4-yl)-1H-indole-2-carboxylate
CID 45377421
ethyl 5-{2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377425

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate (CID 157092604) is N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate is C=C(C)C(=O)NCCc1c[nH]c2ccccc12.C=C(C)C(=O)Nc1ccc2[nH]c(C)cc2c1.C=C(C)C(=O)OCCOC(=O)c1cc2ccccc2[nH]1.C=C(C)C(=O)OCCOC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate?
The InChIKey is AEVKGRIBKAJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15NO4.C14H16N2O.C13H14N2O/c1-10(2)14(17)19-7-8-20-15(18)12-3-4-13-11(9-12)5-6-16-13;1-10(2)14(17)19-7-8-20-15(18)13-9-11-5-3-4-6-12(11)16-13;1-10(2)14(17)15-8-7-11-9-16-13-6-4-3-5-12(11)13;1-8(2)13(16)15-11-4-5-12-10(7-11)6-9(3)14-12/h2*3-6,9,16H,1,7-8H2,2H3;3-6,9,16H,1,7-8H2,2H3,(H,15,17);4-7,14H,1H2,2-3H3,(H,15,16).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate?
N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate has a molecular weight of 989.14 g/mol, XLogP of 10.28, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-methylprop-2-enamide;2-methyl-N-(2-methyl-1H-indol-5-yl)prop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 1H-indole-5-carboxylate is sourced from PubChem (CID 157092604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).