3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine

C22H21Cl2FN2O3S — CID 164877955

IUPAC3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine
SMILESFc1cc(OC2CCCC3(C2)OCCO3)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12
InChIInChI=1S/C22H21Cl2FN2O3S/c23-15-4-5-18(21-20(15)16(24)12-26-21)27-31-19-6-3-13(10-17(19)25)30-14-2-1-7-22(11-14)28-8-9-29-22/h3-6,10,12,14,26-27H,1-2,7-9,11H2
InChIKeyRSZRLWJEGKKDFA-UHFFFAOYSA-N
MW483.39 g/mol
LogP6.80
Rot. Bonds5

About 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine

3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine (PubChem CID 164877955) has the molecular formula C22H21Cl2FN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine
PubChem CID164877955
Molecular FormulaC22H21Cl2FN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.06
IUPAC Name3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine
SMILESFc1cc(OC2CCCC3(C2)OCCO3)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12
InChIInChI=1S/C22H21Cl2FN2O3S/c23-15-4-5-18(21-20(15)16(24)12-26-21)27-31-19-6-3-13(10-17(19)25)30-14-2-1-7-22(11-14)28-8-9-29-22/h3-6,10,12,14,26-27H,1-2,7-9,11H2
InChIKeyRSZRLWJEGKKDFA-UHFFFAOYSA-N
XLogP6.80
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine?
The IUPAC name of 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine (CID 164877955) is 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine.
What is the SMILES notation for 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine?
The canonical SMILES for 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine is Fc1cc(OC2CCCC3(C2)OCCO3)ccc1SNc1ccc(Cl)c2c(Cl)c[nH]c12.
What is the InChIKey of 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine?
The InChIKey is RSZRLWJEGKKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3S/c23-15-4-5-18(21-20(15)16(24)12-26-21)27-31-19-6-3-13(10-17(19)25)30-14-2-1-7-22(11-14)28-8-9-29-22/h3-6,10,12,14,26-27H,1-2,7-9,11H2.
What are the key properties of 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine?
3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine has a molecular weight of 483.39 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(1,4-dioxaspiro[4.5]decan-7-yloxy)-2-fluorophenyl]sulfanyl-1H-indol-7-amine is sourced from PubChem (CID 164877955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).