methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate

C42H36N8O2 — CID 54102949

IUPACmethyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2[nH]cc(C(c3ccccc3)(c3c[nH]c4ccc(N)cc34)C(c3c[nH]c4ccc(N)cc34)c3c[nH]c4ccc(N)cc34)c12
InChIInChI=1S/C42H36N8O2/c1-52-41(51)39-33(46)10-14-37-38(39)32(21-50-37)42(22-5-3-2-4-6-22,31-20-49-36-13-9-25(45)17-28(31)36)40(29-18-47-34-11-7-23(43)15-26(29)34)30-19-48-35-12-8-24(44)16-27(30)35/h2-21,40,47-50H,43-46H2,1H3
InChIKeyNBTZVSOAQXYFOL-UHFFFAOYSA-N
MW684.80 g/mol
LogP7.89
Rot. Bonds7

About methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate

methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate (PubChem CID 54102949) has the molecular formula C42H36N8O2 and a molecular weight of 684.80 g/mol. Its IUPAC name is methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
PubChem CID54102949
Molecular FormulaC42H36N8O2
Molecular Weight684.80 g/mol
Exact Mass684.30
IUPAC Namemethyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2[nH]cc(C(c3ccccc3)(c3c[nH]c4ccc(N)cc34)C(c3c[nH]c4ccc(N)cc34)c3c[nH]c4ccc(N)cc34)c12
InChIInChI=1S/C42H36N8O2/c1-52-41(51)39-33(46)10-14-37-38(39)32(21-50-37)42(22-5-3-2-4-6-22,31-20-49-36-13-9-25(45)17-28(31)36)40(29-18-47-34-11-7-23(43)15-26(29)34)30-19-48-35-12-8-24(44)16-27(30)35/h2-21,40,47-50H,43-46H2,1H3
InChIKeyNBTZVSOAQXYFOL-UHFFFAOYSA-N
XLogP7.89
TPSA193.54 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 57.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 129009981
CID 129009981
methyl 5-[[3-[(3-methoxycarbonyl-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylate
CID 71513779
Methyl 8-(trifluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
CID 140982594
Methyl 8-(fluoromethyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
CID 140982597
methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
CID 144619101
6-tert-butyl-5-ethyl-1H-indole;(6-tert-butyl-1H-indol-5-yl)-piperidin-1-ylmethanone;6-tert-butyl-N-(2-methylpropyl)-1H-indole-5-carboxamide;6-tert-butyl-5-(trifluoromethyl)-1H-indole;5,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-5-carboxylate
CID 158131649
methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate
CID 163604022
Methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate
CID 139126000
ethyl 5-benzyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenyl-2-(2-phenylethyl)pyrrole-3-carboxylate
CID 154719923
methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate
CID 164671446
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrole-3-carboxylate
CID 168304853

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate (CID 54102949) is methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate is COC(=O)c1c(N)ccc2[nH]cc(C(c3ccccc3)(c3c[nH]c4ccc(N)cc34)C(c3c[nH]c4ccc(N)cc34)c3c[nH]c4ccc(N)cc34)c12.
What is the InChIKey of methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate?
The InChIKey is NBTZVSOAQXYFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N8O2/c1-52-41(51)39-33(46)10-14-37-38(39)32(21-50-37)42(22-5-3-2-4-6-22,31-20-49-36-13-9-25(45)17-28(31)36)40(29-18-47-34-11-7-23(43)15-26(29)34)30-19-48-35-12-8-24(44)16-27(30)35/h2-21,40,47-50H,43-46H2,1H3.
What are the key properties of methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate?
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate has a molecular weight of 684.80 g/mol, XLogP of 7.89, 7 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 54102949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).