1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide

C35H35F5N6O7 — CID 177146704

IUPAC1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NCC(=O)NC(CCn3nc[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12.Cc1cccc(F)c1
InChIInChI=1S/C28H28F4N6O7.C7H7F/c1-28(2,43)20-21(29)23(31)25(24(32)22(20)30)45-11-17(39)15(7-8-38-27(42)34-12-35-38)37-19(40)10-33-26(41)16-9-13-14(36-16)5-4-6-18(13)44-3;1-6-3-2-4-7(8)5-6/h4-6,9,12,15,36,43H,7-8,10-11H2,1-3H3,(H,33,41)(H,37,40)(H,34,35,42);2-5H,1H3
InChIKeyGIGQENAIYPRJAA-UHFFFAOYSA-N
MW746.69 g/mol
LogP3.93
Rot. Bonds13

About 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide

1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide (PubChem CID 177146704) has the molecular formula C35H35F5N6O7 and a molecular weight of 746.69 g/mol. Its IUPAC name is 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide
PubChem CID177146704
Molecular FormulaC35H35F5N6O7
Molecular Weight746.69 g/mol
Exact Mass746.25
IUPAC Name1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)NCC(=O)NC(CCn3nc[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12.Cc1cccc(F)c1
InChIInChI=1S/C28H28F4N6O7.C7H7F/c1-28(2,43)20-21(29)23(31)25(24(32)22(20)30)45-11-17(39)15(7-8-38-27(42)34-12-35-38)37-19(40)10-33-26(41)16-9-13-14(36-16)5-4-6-18(13)44-3;1-6-3-2-4-7(8)5-6/h4-6,9,12,15,36,43H,7-8,10-11H2,1-3H3,(H,33,41)(H,37,40)(H,34,35,42);2-5H,1H3
InChIKeyGIGQENAIYPRJAA-UHFFFAOYSA-N
XLogP3.93
TPSA180.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.69
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

4-methoxy-N-[2-oxo-2-[[2-oxo-3-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]propyl]amino]ethyl]-1H-indole-2-carboxamide
CID 177146711
N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146698
N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146725
4-methoxy-N-[2-[[4-(1,2-oxazol-3-yloxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;2-methylpropane
CID 163226863
N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 143139060
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 167142569
N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146693
N-[2-[[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 156882320
N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 163226918
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170657
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 163226822
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
CID 143139081

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide (CID 177146704) is 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NCC(=O)NC(CCn3nc[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12.Cc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide?
The InChIKey is GIGQENAIYPRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O7.C7H7F/c1-28(2,43)20-21(29)23(31)25(24(32)22(20)30)45-11-17(39)15(7-8-38-27(42)34-12-35-38)37-19(40)10-33-26(41)16-9-13-14(36-16)5-4-6-18(13)44-3;1-6-3-2-4-7(8)5-6/h4-6,9,12,15,36,43H,7-8,10-11H2,1-3H3,(H,33,41)(H,37,40)(H,34,35,42);2-5H,1H3.
What are the key properties of 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide?
1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide has a molecular weight of 746.69 g/mol, XLogP of 3.93, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 177146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).