N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine

C36H43F2N3 — CID 91152026

IUPACN-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine
SMILESCCCC#Cc1c(-c2ccc(CCNC(CC)C(CF)CF)cn2)n(C2=CC=CC=C(C)C2C)c2ccc(C)cc12
InChIInChI=1S/C36H43F2N3/c1-6-8-9-13-30-31-21-25(3)15-18-35(31)41(34-14-11-10-12-26(4)27(34)5)36(30)33-17-16-28(24-40-33)19-20-39-32(7-2)29(22-37)23-38/h10-12,14-18,21,24,27,29,32,39H,6-8,19-20,22-23H2,1-5H3
InChIKeyXUPKODZQZGDMME-UHFFFAOYSA-N
MW555.76 g/mol
LogP8.62
Rot. Bonds11

About N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine

N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine (PubChem CID 91152026) has the molecular formula C36H43F2N3 and a molecular weight of 555.76 g/mol. Its IUPAC name is N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine.

Molecular Properties

Compound NameN-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine
PubChem CID91152026
Molecular FormulaC36H43F2N3
Molecular Weight555.76 g/mol
Exact Mass555.34
IUPAC NameN-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine
SMILESCCCC#Cc1c(-c2ccc(CCNC(CC)C(CF)CF)cn2)n(C2=CC=CC=C(C)C2C)c2ccc(C)cc12
InChIInChI=1S/C36H43F2N3/c1-6-8-9-13-30-31-21-25(3)15-18-35(31)41(34-14-11-10-12-26(4)27(34)5)36(30)33-17-16-28(24-40-33)19-20-39-32(7-2)29(22-37)23-38/h10-12,14-18,21,24,27,29,32,39H,6-8,19-20,22-23H2,1-5H3
InChIKeyXUPKODZQZGDMME-UHFFFAOYSA-N
XLogP8.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine?
The IUPAC name of N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine (CID 91152026) is N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine.
What is the SMILES notation for N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine?
The canonical SMILES for N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine is CCCC#Cc1c(-c2ccc(CCNC(CC)C(CF)CF)cn2)n(C2=CC=CC=C(C)C2C)c2ccc(C)cc12.
What is the InChIKey of N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine?
The InChIKey is XUPKODZQZGDMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N3/c1-6-8-9-13-30-31-21-25(3)15-18-35(31)41(34-14-11-10-12-26(4)27(34)5)36(30)33-17-16-28(24-40-33)19-20-39-32(7-2)29(22-37)23-38/h10-12,14-18,21,24,27,29,32,39H,6-8,19-20,22-23H2,1-5H3.
What are the key properties of N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine?
N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine has a molecular weight of 555.76 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[1-(6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5-methyl-3-pent-1-ynylindol-2-yl]-3-pyridinyl]ethyl]-1-fluoro-2-(fluoromethyl)pentan-3-amine is sourced from PubChem (CID 91152026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).