1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

C31H37ClFN3O9 — CID 91419567

IUPAC1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)CN(C)c1ccc(F)c(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)c12
InChIInChI=1S/C31H37ClFN3O9/c1-34(2)27(40)18(12-17-13-19(37)4-5-20(17)32)15-36-10-8-30(9-11-36)16-35(3)22-7-6-21(33)24(25(22)30)26(28(41)42)31(45,29(43)44)14-23(38)39/h4-7,13,18,26,37,45H,8-12,14-16H2,1-3H3,(H,38,39)(H,41,42)(H,43,44)
InChIKeyNGJYVHUIXPIEMH-UHFFFAOYSA-N
MW650.10 g/mol
LogP2.37
Rot. Bonds11

About 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid

1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 91419567) has the molecular formula C31H37ClFN3O9 and a molecular weight of 650.10 g/mol. Its IUPAC name is 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID91419567
Molecular FormulaC31H37ClFN3O9
Molecular Weight650.10 g/mol
Exact Mass649.22
IUPAC Name1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)CN(C)c1ccc(F)c(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)c12
InChIInChI=1S/C31H37ClFN3O9/c1-34(2)27(40)18(12-17-13-19(37)4-5-20(17)32)15-36-10-8-30(9-11-36)16-35(3)22-7-6-21(33)24(25(22)30)26(28(41)42)31(45,29(43)44)14-23(38)39/h4-7,13,18,26,37,45H,8-12,14-16H2,1-3H3,(H,38,39)(H,41,42)(H,43,44)
InChIKeyNGJYVHUIXPIEMH-UHFFFAOYSA-N
XLogP2.37
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.10
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid (CID 91419567) is 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)CN(C)c1ccc(F)c(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)c12.
What is the InChIKey of 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NGJYVHUIXPIEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O9/c1-34(2)27(40)18(12-17-13-19(37)4-5-20(17)32)15-36-10-8-30(9-11-36)16-35(3)22-7-6-21(33)24(25(22)30)26(28(41)42)31(45,29(43)44)14-23(38)39/h4-7,13,18,26,37,45H,8-12,14-16H2,1-3H3,(H,38,39)(H,41,42)(H,43,44).
What are the key properties of 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 650.10 g/mol, XLogP of 2.37, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(dimethylamino)-3-oxopropyl]-5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-4-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91419567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).