1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

C30H33F3N2O7 — CID 168958586

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(COCCCC=O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C30H33F3N2O7/c1-28(2,17-40-10-4-3-9-36)26-12-18-11-22(21(31)14-23(18)35(26)15-20(38)16-37)34-27(39)29(7-8-29)19-5-6-24-25(13-19)42-30(32,33)41-24/h5-6,9,11-14,20,37-38H,3-4,7-8,10,15-17H2,1-2H3,(H,34,39)/t20-/m1/s1
InChIKeyYTZLBCVCKCLOMJ-HXUWFJFHSA-N
MW590.60 g/mol
LogP4.40
Rot. Bonds13

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 168958586) has the molecular formula C30H33F3N2O7 and a molecular weight of 590.60 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
PubChem CID168958586
Molecular FormulaC30H33F3N2O7
Molecular Weight590.60 g/mol
Exact Mass590.22
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(COCCCC=O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C30H33F3N2O7/c1-28(2,17-40-10-4-3-9-36)26-12-18-11-22(21(31)14-23(18)35(26)15-20(38)16-37)34-27(39)29(7-8-29)19-5-6-24-25(13-19)42-30(32,33)41-24/h5-6,9,11-14,20,37-38H,3-4,7-8,10,15-17H2,1-2H3,(H,34,39)/t20-/m1/s1
InChIKeyYTZLBCVCKCLOMJ-HXUWFJFHSA-N
XLogP4.40
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (CID 168958586) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is CC(C)(COCCCC=O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is YTZLBCVCKCLOMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33F3N2O7/c1-28(2,17-40-10-4-3-9-36)26-12-18-11-22(21(31)14-23(18)35(26)15-20(38)16-37)34-27(39)29(7-8-29)19-5-6-24-25(13-19)42-30(32,33)41-24/h5-6,9,11-14,20,37-38H,3-4,7-8,10,15-17H2,1-2H3,(H,34,39)/t20-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 590.60 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[2-methyl-1-(4-oxobutoxy)propan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 168958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).