ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

C54H65N7O9 — CID 157099749

IUPACethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(CC)CC3)ccc2n1C.O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO4.C20H28N4O3.C12H14N2O2/c24-20(25)22(12-6-1-7-13-22)23-21(26)27-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;1-4-24-10-8-20(21,9-11-24)19(26)22-15-6-7-16-14(12-15)13-17(23(16)3)18(25)27-5-2;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h2-5,8-11,19H,1,6-7,12-14H2,(H,23,26)(H,24,25);6-7,12-13H,4-5,8-11,21H2,1-3H3,(H,22,26);4-7H,3,13H2,1-2H3
InChIKeyAFPZBQOUQSVPBU-UHFFFAOYSA-N
MW956.15 g/mol
LogP8.36
Rot. Bonds11

About ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 157099749) has the molecular formula C54H65N7O9 and a molecular weight of 956.15 g/mol. Its IUPAC name is ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID157099749
Molecular FormulaC54H65N7O9
Molecular Weight956.15 g/mol
Exact Mass955.48
IUPAC Nameethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(CC)CC3)ccc2n1C.O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO4.C20H28N4O3.C12H14N2O2/c24-20(25)22(12-6-1-7-13-22)23-21(26)27-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;1-4-24-10-8-20(21,9-11-24)19(26)22-15-6-7-16-14(12-15)13-17(23(16)3)18(25)27-5-2;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h2-5,8-11,19H,1,6-7,12-14H2,(H,23,26)(H,24,25);6-7,12-13H,4-5,8-11,21H2,1-3H3,(H,22,26);4-7H,3,13H2,1-2H3
InChIKeyAFPZBQOUQSVPBU-UHFFFAOYSA-N
XLogP8.36
TPSA222.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.15
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54586606
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450258
5-[[2-[[3-Cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452104
5-[[1-[[3-Cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71453918
5-[[2-[(3-Cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453919
5-[[2-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453934
5-[[2-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453936
5-[[1-[[3-Cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71455647
5-[[2-[[3-Cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71455650
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459282
5-[[1-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 157099749) is ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is CCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(CC)CC3)ccc2n1C.O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is AFPZBQOUQSVPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4.C20H28N4O3.C12H14N2O2/c24-20(25)22(12-6-1-7-13-22)23-21(26)27-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;1-4-24-10-8-20(21,9-11-24)19(26)22-15-6-7-16-14(12-15)13-17(23(16)3)18(25)27-5-2;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h2-5,8-11,19H,1,6-7,12-14H2,(H,23,26)(H,24,25);6-7,12-13H,4-5,8-11,21H2,1-3H3,(H,22,26);4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 956.15 g/mol, XLogP of 8.36, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157099749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).