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

C61H62N4O6 — CID 159479224

IUPAC5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C31H32N2O3.C30H30N2O3/c1-35-31(34)29-20-25(24-5-6-24)7-8-26(29)18-23-4-11-30-27(19-23)12-13-33(30)21-22-2-9-28(10-3-22)32-14-16-36-17-15-32;33-30(34)28-19-24(23-4-5-23)6-7-25(28)17-22-3-10-29-26(18-22)11-12-32(29)20-21-1-8-27(9-2-21)31-13-15-35-16-14-31/h2-4,7-13,19-20,24H,5-6,14-18,21H2,1H3;1-3,6-12,18-19,23H,4-5,13-17,20H2,(H,33,34)
InChIKeyLWUBPIRDSBGQDJ-UHFFFAOYSA-N
MW947.19 g/mol
LogP11.47
Rot. Bonds14

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

5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate (PubChem CID 159479224) has the molecular formula C61H62N4O6 and a molecular weight of 947.19 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
PubChem CID159479224
Molecular FormulaC61H62N4O6
Molecular Weight947.19 g/mol
Exact Mass946.47
IUPAC Name5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C31H32N2O3.C30H30N2O3/c1-35-31(34)29-20-25(24-5-6-24)7-8-26(29)18-23-4-11-30-27(19-23)12-13-33(30)21-22-2-9-28(10-3-22)32-14-16-36-17-15-32;33-30(34)28-19-24(23-4-5-23)6-7-25(28)17-22-3-10-29-26(18-22)11-12-32(29)20-21-1-8-27(9-2-21)31-13-15-35-16-14-31/h2-4,7-13,19-20,24H,5-6,14-18,21H2,1H3;1-3,6-12,18-19,23H,4-5,13-17,20H2,(H,33,34)
InChIKeyLWUBPIRDSBGQDJ-UHFFFAOYSA-N
XLogP11.47
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.19
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The IUPAC name of 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate (CID 159479224) is 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
The InChIKey is LWUBPIRDSBGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3.C30H30N2O3/c1-35-31(34)29-20-25(24-5-6-24)7-8-26(29)18-23-4-11-30-27(19-23)12-13-33(30)21-22-2-9-28(10-3-22)32-14-16-36-17-15-32;33-30(34)28-19-24(23-4-5-23)6-7-25(28)17-22-3-10-29-26(18-22)11-12-32(29)20-21-1-8-27(9-2-21)31-13-15-35-16-14-31/h2-4,7-13,19-20,24H,5-6,14-18,21H2,1H3;1-3,6-12,18-19,23H,4-5,13-17,20H2,(H,33,34).
What are the key properties of 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate?
5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate has a molecular weight of 947.19 g/mol, XLogP of 11.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-cyclopropyl-2-[[1-[(4-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 159479224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).