2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

C45H47BrN4O10 — CID 158448186

IUPAC2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O6.C22H23BrN2O4/c1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27)
InChIKeyHDQLNOVEBFWSTC-UHFFFAOYSA-N
MW883.79 g/mol
LogP8.87
Rot. Bonds17

About 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (PubChem CID 158448186) has the molecular formula C45H47BrN4O10 and a molecular weight of 883.79 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
PubChem CID158448186
Molecular FormulaC45H47BrN4O10
Molecular Weight883.79 g/mol
Exact Mass882.25
IUPAC Name2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O6.C22H23BrN2O4/c1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27)
InChIKeyHDQLNOVEBFWSTC-UHFFFAOYSA-N
XLogP8.87
TPSA198.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.79
LogP ≤ 58.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(2-oxo-1,3-oxazolidin-4-yl)ethyl]-1H-indole-2-carboxylate
CID 10547362
3-[4-(5-bromo-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
CID 68935277
Ethyl 6-bromo-1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
CID 9977347
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863
5,6,7,8-Tetrahydrocarbazole-3-carboxylic acid 3-dibutylaminopropyl ester sulfate (2:1)
CID 145453309
Methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984719
2-[[2-(7-Bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 18984724
4-[2-[[2-(7-Bromo-2-methoxycarbonyl-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl)acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoic acid
CID 18984749
Methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984752
ethyl 5-[3-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]phenyl]-1H-indole-2-carboxylate
CID 45377995
ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 58172001
ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 58172007

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The IUPAC name of 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (CID 158448186) is 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The InChIKey is HDQLNOVEBFWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.C22H23BrN2O4/c1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27).
What are the key properties of 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate has a molecular weight of 883.79 g/mol, XLogP of 8.87, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 158448186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).