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

C29H33F2N3O2 — CID 11271864

IUPAC3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESO=C(NCC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C29H33F2N3O2/c30-20-8-11-27-24(13-20)19(16-32-27)3-2-12-34(21-4-1-5-21)22-14-25-23(29(35)33-15-18-6-7-18)9-10-26(31)28(25)36-17-22/h8-11,13,16,18,21-22,32H,1-7,12,14-15,17H2,(H,33,35)
InChIKeyXXNJBGZBTVVHER-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.38
Rot. Bonds9

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

3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 11271864) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID11271864
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESO=C(NCC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C29H33F2N3O2/c30-20-8-11-27-24(13-20)19(16-32-27)3-2-12-34(21-4-1-5-21)22-14-25-23(29(35)33-15-18-6-7-18)9-10-26(31)28(25)36-17-22/h8-11,13,16,18,21-22,32H,1-7,12,14-15,17H2,(H,33,35)
InChIKeyXXNJBGZBTVVHER-UHFFFAOYSA-N
XLogP5.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.38
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 11271864) is 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is O=C(NCC1CC1)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-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is XXNJBGZBTVVHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c30-20-8-11-27-24(13-20)19(16-32-27)3-2-12-34(21-4-1-5-21)22-14-25-23(29(35)33-15-18-6-7-18)9-10-26(31)28(25)36-17-22/h8-11,13,16,18,21-22,32H,1-7,12,14-15,17H2,(H,33,35).
What are the key properties of 3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 5.38, 9 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-(cyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 11271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).