5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate

C37H38BrF4N7O3 — CID 164950572

IUPAC5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate
SMILESBrc1ccc2[nH]ccc2c1.CCCCn1cc2c(n1)c(N)nc1ccc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C29H32F4N6O3.C8H6BrN/c1-2-3-7-39-17-20-19-15-18(4-5-23(19)35-29(34)27(20)36-39)38-10-8-37(9-11-38)12-14-41-13-6-24(40)42-28-25(32)21(30)16-22(31)26(28)33;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,15-17H,2-3,6-14H2,1H3,(H2,34,35);1-5,10H
InChIKeyALYSCMIMKPWJKJ-UHFFFAOYSA-N
MW784.65 g/mol
LogP7.59
Rot. Bonds11

About 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate

5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate (PubChem CID 164950572) has the molecular formula C37H38BrF4N7O3 and a molecular weight of 784.65 g/mol. Its IUPAC name is 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate.

Molecular Properties

Compound Name5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate
PubChem CID164950572
Molecular FormulaC37H38BrF4N7O3
Molecular Weight784.65 g/mol
Exact Mass783.22
IUPAC Name5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate
SMILESBrc1ccc2[nH]ccc2c1.CCCCn1cc2c(n1)c(N)nc1ccc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C29H32F4N6O3.C8H6BrN/c1-2-3-7-39-17-20-19-15-18(4-5-23(19)35-29(34)27(20)36-39)38-10-8-37(9-11-38)12-14-41-13-6-24(40)42-28-25(32)21(30)16-22(31)26(28)33;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,15-17H,2-3,6-14H2,1H3,(H2,34,35);1-5,10H
InChIKeyALYSCMIMKPWJKJ-UHFFFAOYSA-N
XLogP7.59
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.65
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?
The IUPAC name of 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate (CID 164950572) is 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate.
What is the SMILES notation for 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?
The canonical SMILES for 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate is Brc1ccc2[nH]ccc2c1.CCCCn1cc2c(n1)c(N)nc1ccc(N3CCN(CCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12.
What is the InChIKey of 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?
The InChIKey is ALYSCMIMKPWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O3.C8H6BrN/c1-2-3-7-39-17-20-19-15-18(4-5-23(19)35-29(34)27(20)36-39)38-10-8-37(9-11-38)12-14-41-13-6-24(40)42-28-25(32)21(30)16-22(31)26(28)33;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,15-17H,2-3,6-14H2,1H3,(H2,34,35);1-5,10H.
What are the key properties of 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate?
5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate has a molecular weight of 784.65 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;(2,3,5,6-tetrafluorophenyl) 3-[2-[4-(4-amino-2-butylpyrazolo[3,4-c]quinolin-8-yl)piperazin-1-yl]ethoxy]propanoate is sourced from PubChem (CID 164950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).