ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate

C35H38N4O6 — CID 161003594

IUPACethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C
InChIInChI=1S/C23H24N2O4.C12H14N2O2/c1-3-28-23(27)21-13-17-12-18(8-11-20(17)25(21)2)24-22(26)16-6-9-19(10-7-16)29-14-15-4-5-15;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,26);4-7H,3,13H2,1-2H3
InChIKeyTWFBEWZJMCJLDA-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.33
Rot. Bonds9

About ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate

ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate (PubChem CID 161003594) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate
PubChem CID161003594
Molecular FormulaC35H38N4O6
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Nameethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C
InChIInChI=1S/C23H24N2O4.C12H14N2O2/c1-3-28-23(27)21-13-17-12-18(8-11-20(17)25(21)2)24-22(26)16-6-9-19(10-7-16)29-14-15-4-5-15;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,26);4-7H,3,13H2,1-2H3
InChIKeyTWFBEWZJMCJLDA-UHFFFAOYSA-N
XLogP6.33
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate with MolForge

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Related Compounds

4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate
CID 161058773
4-(cyclopropylmethoxy)-N-[6-(hydroxymethyl)naphthalen-2-yl]benzamide
CID 58111737
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
4-(cyclopropylmethoxy)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 60571631
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
CID 118089034
4-(cyclopropylmethoxy)-N-ethoxybenzamide
CID 60572474
4-(cyclopropylmethoxy)-N-(2-formyl-1,4-dimethylindol-5-yl)benzamide
CID 89147467
2-[4-[[4-(cyclopropylmethoxy)phenyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119185306
N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967982
methyl 5-ethoxy-1-methylindole-2-carboxylate
CID 4777688
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate (CID 161003594) is ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C.
What is the InChIKey of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate?
The InChIKey is TWFBEWZJMCJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4.C12H14N2O2/c1-3-28-23(27)21-13-17-12-18(8-11-20(17)25(21)2)24-22(26)16-6-9-19(10-7-16)29-14-15-4-5-15;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,26);4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate?
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 161003594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).