ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C61H76N8O13 — CID 159616065

IUPACethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1.CCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C26H30N2O6.C23H32N4O5.C12H14N2O2/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-6-31-19(28)18-14-15-13-16(7-8-17(15)26(18)5)25-20(29)23(24)9-11-27(12-10-23)21(30)32-22(2,3)4;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30);7-8,13-14H,6,9-12,24H2,1-5H3,(H,25,29);4-7H,3,13H2,1-2H3
InChIKeyMNHMLTLKOMZSCN-UHFFFAOYSA-N
MW1129.32 g/mol
LogP9.34
Rot. Bonds10

About ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 159616065) has the molecular formula C61H76N8O13 and a molecular weight of 1129.32 g/mol. Its IUPAC name is ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID159616065
Molecular FormulaC61H76N8O13
Molecular Weight1129.32 g/mol
Exact Mass1128.55
IUPAC Nameethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1.CCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C26H30N2O6.C23H32N4O5.C12H14N2O2/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-6-31-19(28)18-14-15-13-16(7-8-17(15)26(18)5)25-20(29)23(24)9-11-27(12-10-23)21(30)32-22(2,3)4;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30);7-8,13-14H,6,9-12,24H2,1-5H3,(H,25,29);4-7H,3,13H2,1-2H3
InChIKeyMNHMLTLKOMZSCN-UHFFFAOYSA-N
XLogP9.34
TPSA278.31 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.32
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate
CID 21105278
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 134308127
3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 162151238
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate
CID 158703503
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
CID 98044328
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
CID 154730082

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 159616065) is ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1.CCOC(=O)c1cc2cc(N)ccc2n1C.CCOC(=O)c1cc2cc(NC(=O)C3(N)CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C.
What is the InChIKey of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is MNHMLTLKOMZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6.C23H32N4O5.C12H14N2O2/c1-25(2,3)34-24(32)28-14-12-26(13-15-28,22(29)30)27-23(31)33-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-6-31-19(28)18-14-15-13-16(7-8-17(15)26(18)5)25-20(29)23(24)9-11-27(12-10-23)21(30)32-22(2,3)4;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2/h4-11,21H,12-16H2,1-3H3,(H,27,31)(H,29,30);7-8,13-14H,6,9-12,24H2,1-5H3,(H,25,29);4-7H,3,13H2,1-2H3.
What are the key properties of ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 1129.32 g/mol, XLogP of 9.34, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159616065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).