1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C47H45N7O7 — CID 78042906

IUPAC1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCCC3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)C6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1
InChIInChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58)
InChIKeyTVJSBBJZOFZSCW-UHFFFAOYSA-N
MW819.92 g/mol
LogP7.33
Rot. Bonds12

About 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 78042906) has the molecular formula C47H45N7O7 and a molecular weight of 819.92 g/mol. Its IUPAC name is 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID78042906
Molecular FormulaC47H45N7O7
Molecular Weight819.92 g/mol
Exact Mass819.34
IUPAC Name1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCCC3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)C6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1
InChIInChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58)
InChIKeyTVJSBBJZOFZSCW-UHFFFAOYSA-N
XLogP7.33
TPSA174.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 11751896
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647568
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(1-methyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647562
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(1H-indol-3-ylmethylidene)-2,3-dihydro-1H-indol-2-one
CID 23647564
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647566
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(4,5-dimethylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647569
(3E)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 25023776
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-5-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380488
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-[(S)-2-(2-benzooxazol-6-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380536
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-6-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380537
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[2-methyl-1-(5-methylfuran-2-yl)propan-2-yl]-1,3-dihydroindol-2-one
CID 44412873

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 78042906) is 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1ccc2[nH]cc(CC(=O)N3CCCC3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)C6CCCN6C(=O)Cc6c[nH]c7ccc(OC)cc67)cc5)o4)cc3)c2c1.
What is the InChIKey of 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is TVJSBBJZOFZSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N7O7/c1-59-34-15-17-38-36(23-34)30(25-48-38)21-43(55)53-19-3-5-40(53)45(57)51-32-11-7-28(8-12-32)42-27-50-47(61-42)29-9-13-33(14-10-29)52-46(58)41-6-4-20-54(41)44(56)22-31-26-49-39-18-16-35(60-2)24-37(31)39/h7-18,23-27,40-41,48-49H,3-6,19-22H2,1-2H3,(H,51,57)(H,52,58).
What are the key properties of 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 819.92 g/mol, XLogP of 7.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78042906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).