5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate

C55H52Cl2N4O6 — CID 158596304

IUPAC5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1
InChIInChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-33-28(32)26-18-24(29)7-6-22(26)15-20-5-8-27-23(16-20)9-10-31(27)19-21-3-2-4-25(17-21)30-11-13-34-14-12-30;28-23-6-5-21(25(17-23)27(31)32)14-19-4-7-26-22(15-19)8-9-30(26)18-20-2-1-3-24(16-20)29-10-12-33-13-11-29/h2-10,16-18H,11-15,19H2,1H3;1-9,15-17H,10-14,18H2,(H,31,32)
InChIKeyHVBNQWCBMWSUQE-UHFFFAOYSA-N
MW935.95 g/mol
LogP11.03
Rot. Bonds12

About 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate

5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate (PubChem CID 158596304) has the molecular formula C55H52Cl2N4O6 and a molecular weight of 935.95 g/mol. Its IUPAC name is 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
PubChem CID158596304
Molecular FormulaC55H52Cl2N4O6
Molecular Weight935.95 g/mol
Exact Mass934.33
IUPAC Name5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1
InChIInChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-33-28(32)26-18-24(29)7-6-22(26)15-20-5-8-27-23(16-20)9-10-31(27)19-21-3-2-4-25(17-21)30-11-13-34-14-12-30;28-23-6-5-21(25(17-23)27(31)32)14-19-4-7-26-22(15-19)8-9-30(26)18-20-2-1-3-24(16-20)29-10-12-33-13-11-29/h2-10,16-18H,11-15,19H2,1H3;1-9,15-17H,10-14,18H2,(H,31,32)
InChIKeyHVBNQWCBMWSUQE-UHFFFAOYSA-N
XLogP11.03
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.95
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The IUPAC name of 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate (CID 158596304) is 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(N3CCOCC3)c2)c1.
What is the InChIKey of 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The InChIKey is HVBNQWCBMWSUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-33-28(32)26-18-24(29)7-6-22(26)15-20-5-8-27-23(16-20)9-10-31(27)19-21-3-2-4-25(17-21)30-11-13-34-14-12-30;28-23-6-5-21(25(17-23)27(31)32)14-19-4-7-26-22(15-19)8-9-30(26)18-20-2-1-3-24(16-20)29-10-12-33-13-11-29/h2-10,16-18H,11-15,19H2,1H3;1-9,15-17H,10-14,18H2,(H,31,32).
What are the key properties of 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate has a molecular weight of 935.95 g/mol, XLogP of 11.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 158596304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).