1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide

C26H27FN2O5 — CID 24763232

IUPAC1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC1(c2cc3cc(NC(=O)C4(c5ccc6c(c5)OCO6)CC4)c(F)cc3n2C[C@@H](O)CO)CC1
InChIInChI=1S/C26H27FN2O5/c1-25(4-5-25)23-9-15-8-19(18(27)11-20(15)29(23)12-17(31)13-30)28-24(32)26(6-7-26)16-2-3-21-22(10-16)34-14-33-21/h2-3,8-11,17,30-31H,4-7,12-14H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyNQXFQPLEEQECAP-QGZVFWFLSA-N
MW466.51 g/mol
LogP3.58
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 24763232) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
PubChem CID24763232
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC1(c2cc3cc(NC(=O)C4(c5ccc6c(c5)OCO6)CC4)c(F)cc3n2C[C@@H](O)CO)CC1
InChIInChI=1S/C26H27FN2O5/c1-25(4-5-25)23-9-15-8-19(18(27)11-20(15)29(23)12-17(31)13-30)28-24(32)26(6-7-26)16-2-3-21-22(10-16)34-14-33-21/h2-3,8-11,17,30-31H,4-7,12-14H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyNQXFQPLEEQECAP-QGZVFWFLSA-N
XLogP3.58
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide (CID 24763232) is 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide is CC1(c2cc3cc(NC(=O)C4(c5ccc6c(c5)OCO6)CC4)c(F)cc3n2C[C@@H](O)CO)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is NQXFQPLEEQECAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-25(4-5-25)23-9-15-8-19(18(27)11-20(15)29(23)12-17(31)13-30)28-24(32)26(6-7-26)16-2-3-21-22(10-16)34-14-33-21/h2-3,8-11,17,30-31H,4-7,12-14H2,1H3,(H,28,32)/t17-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-methylcyclopropyl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24763232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).