8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid

C32H35FN4O5 — CID 159660878

IUPAC8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid
SMILESCC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O.Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H27FN4O2.C8H8O3/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20;1-5-2-3-7(9)6(4-5)8(10)11/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30);2-4,9H,1H3,(H,10,11)
InChIKeyMSUAUIRSKUTGJF-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.18
Rot. Bonds6

About 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid

8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid (PubChem CID 159660878) has the molecular formula C32H35FN4O5 and a molecular weight of 574.65 g/mol. Its IUPAC name is 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid
PubChem CID159660878
Molecular FormulaC32H35FN4O5
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC Name8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid
SMILESCC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O.Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H27FN4O2.C8H8O3/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20;1-5-2-3-7(9)6(4-5)8(10)11/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30);2-4,9H,1H3,(H,10,11)
InChIKeyMSUAUIRSKUTGJF-UHFFFAOYSA-N
XLogP5.18
TPSA118.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
CID 22725288
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 11553516
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
6-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-1H-pyridin-2-one
CID 141385793
3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 21190443
3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-N-pentan-3-yl-N-phenylpropanamide
CID 175406463
5-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]-2-methylfuro[3,2-c]pyridin-4-one
CID 118190844
3-[3-[4-[2-(3,3a-dihydro-2H-furo[3,2-b]pyran-5-yloxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1H-indole
CID 142655706
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
3-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 90469554
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid (CID 159660878) is 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid is CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O.Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid?
The InChIKey is MSUAUIRSKUTGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C8H8O3/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20;1-5-2-3-7(9)6(4-5)8(10)11/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30);2-4,9H,1H3,(H,10,11).
What are the key properties of 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid?
8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid has a molecular weight of 574.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 159660878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).