N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine

C22H30BrF2N3 — CID 142579372

IUPACN-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine
SMILESFC1(F)CCC(Cn2cc(CCNC3CCNCC3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C22H30BrF2N3/c23-18-1-2-21-20(13-18)17(5-12-27-19-6-10-26-11-7-19)15-28(21)14-16-3-8-22(24,25)9-4-16/h1-2,13,15-16,19,26-27H,3-12,14H2
InChIKeyPIBADKIRXIUTJX-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.11
Rot. Bonds6

About N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine

N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine (PubChem CID 142579372) has the molecular formula C22H30BrF2N3 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine
PubChem CID142579372
Molecular FormulaC22H30BrF2N3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC NameN-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine
SMILESFC1(F)CCC(Cn2cc(CCNC3CCNCC3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C22H30BrF2N3/c23-18-1-2-21-20(13-18)17(5-12-27-19-6-10-26-11-7-19)15-28(21)14-16-3-8-22(24,25)9-4-16/h1-2,13,15-16,19,26-27H,3-12,14H2
InChIKeyPIBADKIRXIUTJX-UHFFFAOYSA-N
XLogP5.11
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine?
The IUPAC name of N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine (CID 142579372) is N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine?
The canonical SMILES for N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine is FC1(F)CCC(Cn2cc(CCNC3CCNCC3)c3cc(Br)ccc32)CC1.
What is the InChIKey of N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine?
The InChIKey is PIBADKIRXIUTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrF2N3/c23-18-1-2-21-20(13-18)17(5-12-27-19-6-10-26-11-7-19)15-28(21)14-16-3-8-22(24,25)9-4-16/h1-2,13,15-16,19,26-27H,3-12,14H2.
What are the key properties of N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine?
N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine has a molecular weight of 454.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 142579372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).