1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate

C45H39ClN4O11 — CID 127054455

IUPAC1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate
SMILESCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)CCC(=O)OCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)ccc3nc2-1
InChIInChI=1S/C45H39ClN4O11/c1-4-45(57)34-21-37-41-27(22-49(37)43(55)33(34)23-60-44(45)56)17-26-18-30(9-11-35(26)48-41)61-40(53)14-13-39(52)59-16-15-47-38(51)20-31-24(2)50(36-12-10-29(58-3)19-32(31)36)42(54)25-5-7-28(46)8-6-25/h5-12,17-19,21,57H,4,13-16,20,22-23H2,1-3H3,(H,47,51)/t45-/m1/s1
InChIKeyYLUMEHWGKPQDFI-WBVITSLISA-N
MW847.28 g/mol
LogP5.28
Rot. Bonds12

About 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate

1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate (PubChem CID 127054455) has the molecular formula C45H39ClN4O11 and a molecular weight of 847.28 g/mol. Its IUPAC name is 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate
PubChem CID127054455
Molecular FormulaC45H39ClN4O11
Molecular Weight847.28 g/mol
Exact Mass846.23
IUPAC Name1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate
SMILESCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)CCC(=O)OCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)ccc3nc2-1
InChIInChI=1S/C45H39ClN4O11/c1-4-45(57)34-21-37-41-27(22-49(37)43(55)33(34)23-60-44(45)56)17-26-18-30(9-11-35(26)48-41)61-40(53)14-13-39(52)59-16-15-47-38(51)20-31-24(2)50(36-12-10-29(58-3)19-32(31)36)42(54)25-5-7-28(46)8-6-25/h5-12,17-19,21,57H,4,13-16,20,22-23H2,1-3H3,(H,47,51)/t45-/m1/s1
InChIKeyYLUMEHWGKPQDFI-WBVITSLISA-N
XLogP5.28
TPSA194.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.28
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate?
The IUPAC name of 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate (CID 127054455) is 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate.
What is the SMILES notation for 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate?
The canonical SMILES for 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)CCC(=O)OCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)ccc3nc2-1.
What is the InChIKey of 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate?
The InChIKey is YLUMEHWGKPQDFI-WBVITSLISA-N. The full InChI is InChI=1S/C45H39ClN4O11/c1-4-45(57)34-21-37-41-27(22-49(37)43(55)33(34)23-60-44(45)56)17-26-18-30(9-11-35(26)48-41)61-40(53)14-13-39(52)59-16-15-47-38(51)20-31-24(2)50(36-12-10-29(58-3)19-32(31)36)42(54)25-5-7-28(46)8-6-25/h5-12,17-19,21,57H,4,13-16,20,22-23H2,1-3H3,(H,47,51)/t45-/m1/s1.
What are the key properties of 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate?
1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate has a molecular weight of 847.28 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl] 4-O-[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] butanedioate is sourced from PubChem (CID 127054455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).