ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate

C44H52Cl2N4O6 — CID 172511025

IUPACethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nc(C)nc3COCc3ccccc3)c2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C44H52Cl2N4O6/c1-9-54-42(51)41-33(17-13-22-55-32-23-27(2)39(46)28(3)24-32)34-18-19-35(45)38(40(34)50(41)21-14-20-47-43(52)56-44(6,7)8)37-29(4)48-30(5)49-36(37)26-53-25-31-15-11-10-12-16-31/h10-12,15-16,18-19,23-24H,9,13-14,17,20-22,25-26H2,1-8H3,(H,47,52)
InChIKeyASFADCHUFSZBJO-UHFFFAOYSA-N
MW803.83 g/mol
LogP10.46
Rot. Bonds16

About ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate

ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate (PubChem CID 172511025) has the molecular formula C44H52Cl2N4O6 and a molecular weight of 803.83 g/mol. Its IUPAC name is ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate
PubChem CID172511025
Molecular FormulaC44H52Cl2N4O6
Molecular Weight803.83 g/mol
Exact Mass802.33
IUPAC Nameethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nc(C)nc3COCc3ccccc3)c2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C44H52Cl2N4O6/c1-9-54-42(51)41-33(17-13-22-55-32-23-27(2)39(46)28(3)24-32)34-18-19-35(45)38(40(34)50(41)21-14-20-47-43(52)56-44(6,7)8)37-29(4)48-30(5)49-36(37)26-53-25-31-15-11-10-12-16-31/h10-12,15-16,18-19,23-24H,9,13-14,17,20-22,25-26H2,1-8H3,(H,47,52)
InChIKeyASFADCHUFSZBJO-UHFFFAOYSA-N
XLogP10.46
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.83
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 118394596
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166152532
3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylic acid
CID 174192969
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
ethyl 4-chloro-1-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]indole-2-carboxylate
CID 21194467
ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
CID 166008059
ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate;methane
CID 167544239
tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate
CID 166155352
ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591230
4-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
CID 118394660
7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid
CID 166730307

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate (CID 172511025) is ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nc(C)nc3COCc3ccccc3)c2n1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate?
The InChIKey is ASFADCHUFSZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Cl2N4O6/c1-9-54-42(51)41-33(17-13-22-55-32-23-27(2)39(46)28(3)24-32)34-18-19-35(45)38(40(34)50(41)21-14-20-47-43(52)56-44(6,7)8)37-29(4)48-30(5)49-36(37)26-53-25-31-15-11-10-12-16-31/h10-12,15-16,18-19,23-24H,9,13-14,17,20-22,25-26H2,1-8H3,(H,47,52).
What are the key properties of ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate?
ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate has a molecular weight of 803.83 g/mol, XLogP of 10.46, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2,4-dimethyl-6-(phenylmethoxymethyl)pyrimidin-5-yl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2-carboxylate is sourced from PubChem (CID 172511025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).