3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride

C28H34ClF2N3O2 — CID 25140792

About 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride (PubChem CID 25140792) has the molecular formula C28H34ClF2N3O2 and a molecular weight of 518.05 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
• PubChem CID: 25140792
• Molecular Formula: C28H34ClF2N3O2
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
• SMILES: CC(C)NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.Cl
• InChI: InChI=1S/C28H33F2N3O2.ClH/c1-17(2)32-28(34)22-9-10-25(30)27-24(22)14-21(16-35-27)33(20-6-3-7-20)12-4-5-18-15-31-26-11-8-19(29)13-23(18)26;/h8-11,13,15,17,20-21,31H,3-7,12,14,16H2,1-2H3,(H,32,34);1H
• InChIKey: ABXOBGMQWDLBCO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?

The IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride (CID 25140792) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-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]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?

The canonical SMILES for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride is CC(C)NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.Cl.

What is the InChIKey of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?

The InChIKey is ABXOBGMQWDLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2.ClH/c1-17(2)32-28(34)22-9-10-25(30)27-24(22)14-21(16-35-27)33(20-6-3-7-20)12-4-5-18-15-31-26-11-8-19(29)13-23(18)26;/h8-11,13,15,17,20-21,31H,3-7,12,14,16H2,1-2H3,(H,32,34);1H.

What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride?

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride has a molecular weight of 518.05 g/mol, XLogP of 5.80, 8 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]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride is sourced from PubChem (CID 25140792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).