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

C31H37F2N3O2 — CID 11375860

IUPAC3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C31H37F2N3O2/c32-21-11-14-29-26(16-21)20(18-34-29)6-5-15-36(23-9-4-10-23)24-17-27-25(12-13-28(33)30(27)38-19-24)31(37)35-22-7-2-1-3-8-22/h11-14,16,18,22-24,34H,1-10,15,17,19H2,(H,35,37)
InChIKeyVKLJOUGRSNUTNZ-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.30
Rot. Bonds8

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

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11375860) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11375860
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C31H37F2N3O2/c32-21-11-14-29-26(16-21)20(18-34-29)6-5-15-36(23-9-4-10-23)24-17-27-25(12-13-28(33)30(27)38-19-24)31(37)35-22-7-2-1-3-8-22/h11-14,16,18,22-24,34H,1-10,15,17,19H2,(H,35,37)
InChIKeyVKLJOUGRSNUTNZ-UHFFFAOYSA-N
XLogP6.30
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.30
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]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 11375860) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is O=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is VKLJOUGRSNUTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c32-21-11-14-29-26(16-21)20(18-34-29)6-5-15-36(23-9-4-10-23)24-17-27-25(12-13-28(33)30(27)38-19-24)31(37)35-22-7-2-1-3-8-22/h11-14,16,18,22-24,34H,1-10,15,17,19H2,(H,35,37).
What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 6.30, 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]-N-cyclohexyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).