5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine

C33H36FN3O — CID 166841472

IUPAC5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCc1cc2cc(C3=C(c4ccc(OC5CCN(CCCF)C5)cc4)c4ccc(N)cc4CCC3)ccc2[nH]1
InChIInChI=1S/C33H36FN3O/c1-22-18-26-19-25(8-13-32(26)36-22)30-5-2-4-24-20-27(35)9-12-31(24)33(30)23-6-10-28(11-7-23)38-29-14-17-37(21-29)16-3-15-34/h6-13,18-20,29,36H,2-5,14-17,21,35H2,1H3
InChIKeyHUTAYFGUOAEESU-UHFFFAOYSA-N
MW509.67 g/mol
LogP7.17
Rot. Bonds7

About 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 166841472) has the molecular formula C33H36FN3O and a molecular weight of 509.67 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID166841472
Molecular FormulaC33H36FN3O
Molecular Weight509.67 g/mol
Exact Mass509.28
IUPAC Name5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCc1cc2cc(C3=C(c4ccc(OC5CCN(CCCF)C5)cc4)c4ccc(N)cc4CCC3)ccc2[nH]1
InChIInChI=1S/C33H36FN3O/c1-22-18-26-19-25(8-13-32(26)36-22)30-5-2-4-24-20-27(35)9-12-31(24)33(30)23-6-10-28(11-7-23)38-29-14-17-37(21-29)16-3-15-34/h6-13,18-20,29,36H,2-5,14-17,21,35H2,1H3
InChIKeyHUTAYFGUOAEESU-UHFFFAOYSA-N
XLogP7.17
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 166841472) is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is Cc1cc2cc(C3=C(c4ccc(OC5CCN(CCCF)C5)cc4)c4ccc(N)cc4CCC3)ccc2[nH]1.
What is the InChIKey of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is HUTAYFGUOAEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O/c1-22-18-26-19-25(8-13-32(26)36-22)30-5-2-4-24-20-27(35)9-12-31(24)33(30)23-6-10-28(11-7-23)38-29-14-17-37(21-29)16-3-15-34/h6-13,18-20,29,36H,2-5,14-17,21,35H2,1H3.
What are the key properties of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine?
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 509.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 166841472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).