2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid

C29H31F2N3O6 — CID 91590265

IUPAC2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid
SMILESCNCCn1c(C)c(CC(=CC(=O)Oc2cc3c(CC(=O)O)c(C)n(C)c3cc2F)OC)c2cc(O)c(F)cc21
InChIInChI=1S/C29H31F2N3O6/c1-15-19(12-28(36)37)21-11-27(23(31)14-24(21)33(15)4)40-29(38)9-17(39-5)8-18-16(2)34(7-6-32-3)25-13-22(30)26(35)10-20(18)25/h9-11,13-14,32,35H,6-8,12H2,1-5H3,(H,36,37)
InChIKeyHNCQHMYLYULNHA-UHFFFAOYSA-N
MW555.58 g/mol
LogP4.26
Rot. Bonds10

About 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid

2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid (PubChem CID 91590265) has the molecular formula C29H31F2N3O6 and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid
PubChem CID91590265
Molecular FormulaC29H31F2N3O6
Molecular Weight555.58 g/mol
Exact Mass555.22
IUPAC Name2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid
SMILESCNCCn1c(C)c(CC(=CC(=O)Oc2cc3c(CC(=O)O)c(C)n(C)c3cc2F)OC)c2cc(O)c(F)cc21
InChIInChI=1S/C29H31F2N3O6/c1-15-19(12-28(36)37)21-11-27(23(31)14-24(21)33(15)4)40-29(38)9-17(39-5)8-18-16(2)34(7-6-32-3)25-13-22(30)26(35)10-20(18)25/h9-11,13-14,32,35H,6-8,12H2,1-5H3,(H,36,37)
InChIKeyHNCQHMYLYULNHA-UHFFFAOYSA-N
XLogP4.26
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
2-(1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 244154
2-(5-methoxy-2-methyl-1-{[2-(pentyloxy)phenyl]methyl}-1H-indol-3-yl)acetamide
CID 24860461
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-[8-[[4-Propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
CID 49872981
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
4-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxy)-butyric acid
CID 10157472
glycine, N,N-dimethyl-, 2-(1H-indol-2-ylcarbonyl)-1H-indol-5-yl ester
CID 644355
2-{1-[(2-{[6-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)hexyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860465
2-{1-[(2-{[7-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)heptyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860466
2-{1-[(2-{[8-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)octyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860467
Bis-indole Derivative, 9
CID 24860468

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid (CID 91590265) is 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid is CNCCn1c(C)c(CC(=CC(=O)Oc2cc3c(CC(=O)O)c(C)n(C)c3cc2F)OC)c2cc(O)c(F)cc21.
What is the InChIKey of 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid?
The InChIKey is HNCQHMYLYULNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O6/c1-15-19(12-28(36)37)21-11-27(23(31)14-24(21)33(15)4)40-29(38)9-17(39-5)8-18-16(2)34(7-6-32-3)25-13-22(30)26(35)10-20(18)25/h9-11,13-14,32,35H,6-8,12H2,1-5H3,(H,36,37).
What are the key properties of 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid?
2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid has a molecular weight of 555.58 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-[4-[6-fluoro-5-hydroxy-2-methyl-1-[2-(methylamino)ethyl]indol-3-yl]-3-methoxybut-2-enoyl]oxy-1,2-dimethylindol-3-yl]acetic acid is sourced from PubChem (CID 91590265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).