7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane

C35H47F4N3 — CID 170959918

IUPAC7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
SMILESC=C(CC)c1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CCN(CCCC)C2)cc1F)N(CC(C)(F)F)CC3.CC
InChIInChI=1S/C33H41F4N3.C2H6/c1-5-7-12-39-13-10-22(19-39)15-23-16-27(34)30(28(35)17-23)32-31-26(11-14-40(32)20-33(4,36)37)25-9-8-24(21(3)6-2)18-29(25)38-31;1-2/h8-9,16-18,22,32,38H,3,5-7,10-15,19-20H2,1-2,4H3;1-2H3
InChIKeyADOUODDCFZPBNW-UHFFFAOYSA-N
MW585.77 g/mol
LogP9.16
Rot. Bonds10

About 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane

7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane (PubChem CID 170959918) has the molecular formula C35H47F4N3 and a molecular weight of 585.77 g/mol. Its IUPAC name is 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane.

Molecular Properties

Compound Name7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
PubChem CID170959918
Molecular FormulaC35H47F4N3
Molecular Weight585.77 g/mol
Exact Mass585.37
IUPAC Name7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
SMILESC=C(CC)c1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CCN(CCCC)C2)cc1F)N(CC(C)(F)F)CC3.CC
InChIInChI=1S/C33H41F4N3.C2H6/c1-5-7-12-39-13-10-22(19-39)15-23-16-27(34)30(28(35)17-23)32-31-26(11-14-40(32)20-33(4,36)37)25-9-8-24(21(3)6-2)18-29(25)38-31;1-2/h8-9,16-18,22,32,38H,3,5-7,10-15,19-20H2,1-2,4H3;1-2H3
InChIKeyADOUODDCFZPBNW-UHFFFAOYSA-N
XLogP9.16
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane?
The IUPAC name of 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane (CID 170959918) is 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane.
What is the SMILES notation for 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane?
The canonical SMILES for 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane is C=C(CC)c1ccc2c3c([nH]c2c1)C(c1c(F)cc(CC2CCN(CCCC)C2)cc1F)N(CC(C)(F)F)CC3.CC.
What is the InChIKey of 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane?
The InChIKey is ADOUODDCFZPBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N3.C2H6/c1-5-7-12-39-13-10-22(19-39)15-23-16-27(34)30(28(35)17-23)32-31-26(11-14-40(32)20-33(4,36)37)25-9-8-24(21(3)6-2)18-29(25)38-31;1-2/h8-9,16-18,22,32,38H,3,5-7,10-15,19-20H2,1-2,4H3;1-2H3.
What are the key properties of 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane?
7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane has a molecular weight of 585.77 g/mol, XLogP of 9.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane is sourced from PubChem (CID 170959918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).