methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate

C43H52ClN5O7 — CID 14697224

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CN(C(=O)OC(C)(C)C)C(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C43H52ClN5O7/c1-8-9-17-38-47-39(44)36(49(38)24-28-18-20-29(21-19-28)31-13-10-11-14-32(31)41(52)54-7)23-45-40(51)35-22-33-34(46-35)15-12-16-37(33)55-26-30(50)25-48(27(2)3)42(53)56-43(4,5)6/h10-16,18-22,27,30,46,50H,8-9,17,23-26H2,1-7H3,(H,45,51)
InChIKeyFYXMSUYEHDBQDG-UHFFFAOYSA-N
MW786.37 g/mol
LogP8.18
Rot. Bonds16

About methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 14697224) has the molecular formula C43H52ClN5O7 and a molecular weight of 786.37 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID14697224
Molecular FormulaC43H52ClN5O7
Molecular Weight786.37 g/mol
Exact Mass785.36
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CN(C(=O)OC(C)(C)C)C(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C43H52ClN5O7/c1-8-9-17-38-47-39(44)36(49(38)24-28-18-20-29(21-19-28)31-13-10-11-14-32(31)41(52)54-7)23-45-40(51)35-22-33-34(46-35)15-12-16-37(33)55-26-30(50)25-48(27(2)3)42(53)56-43(4,5)6/h10-16,18-22,27,30,46,50H,8-9,17,23-26H2,1-7H3,(H,45,51)
InChIKeyFYXMSUYEHDBQDG-UHFFFAOYSA-N
XLogP8.18
TPSA148.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 14697224) is methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CN(C(=O)OC(C)(C)C)C(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is FYXMSUYEHDBQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClN5O7/c1-8-9-17-38-47-39(44)36(49(38)24-28-18-20-29(21-19-28)31-13-10-11-14-32(31)41(52)54-7)23-45-40(51)35-22-33-34(46-35)15-12-16-37(33)55-26-30(50)25-48(27(2)3)42(53)56-43(4,5)6/h10-16,18-22,27,30,46,50H,8-9,17,23-26H2,1-7H3,(H,45,51).
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 786.37 g/mol, XLogP of 8.18, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 14697224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).