3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride

C25H29ClFN3O2 — CID 44588704

IUPAC3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H28FN3O2.ClH/c26-17-9-10-23-21(12-17)16(14-28-23)4-3-11-29(18-5-1-6-18)19-13-22-20(25(27)30)7-2-8-24(22)31-15-19;/h2,7-10,12,14,18-19,28H,1,3-6,11,13,15H2,(H2,27,30);1H
InChIKeyKKUVTOCRJBPIDY-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.62
Rot. Bonds7

About 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride (PubChem CID 44588704) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
PubChem CID44588704
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H28FN3O2.ClH/c26-17-9-10-23-21(12-17)16(14-28-23)4-3-11-29(18-5-1-6-18)19-13-22-20(25(27)30)7-2-8-24(22)31-15-19;/h2,7-10,12,14,18-19,28H,1,3-6,11,13,15H2,(H2,27,30);1H
InChIKeyKKUVTOCRJBPIDY-UHFFFAOYSA-N
XLogP4.62
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?
The IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride (CID 44588704) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?
The canonical SMILES for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride is Cl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?
The InChIKey is KKUVTOCRJBPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2.ClH/c26-17-9-10-23-21(12-17)16(14-28-23)4-3-11-29(18-5-1-6-18)19-13-22-20(25(27)30)7-2-8-24(22)31-15-19;/h2,7-10,12,14,18-19,28H,1,3-6,11,13,15H2,(H2,27,30);1H.
What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride has a molecular weight of 457.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride is sourced from PubChem (CID 44588704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).