6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

C29H29FN4O3 — CID 143912448

IUPAC6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
SMILESC=C1NC=CC=C1c1c(C(=O)O)n(CC2=Cc3cn[nH]c3CC2(C)F)c2cc(CCC)c3c(c12)OCC3
InChIInChI=1S/C29H29FN4O3/c1-4-6-17-12-23-25(27-21(17)8-10-37-27)24(20-7-5-9-31-16(20)2)26(28(35)36)34(23)15-19-11-18-14-32-33-22(18)13-29(19,3)30/h5,7,9,11-12,14,31H,2,4,6,8,10,13,15H2,1,3H3,(H,32,33)(H,35,36)
InChIKeyNFAPEBKFRNRLKO-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.33
Rot. Bonds6

About 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (PubChem CID 143912448) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
PubChem CID143912448
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
SMILESC=C1NC=CC=C1c1c(C(=O)O)n(CC2=Cc3cn[nH]c3CC2(C)F)c2cc(CCC)c3c(c12)OCC3
InChIInChI=1S/C29H29FN4O3/c1-4-6-17-12-23-25(27-21(17)8-10-37-27)24(20-7-5-9-31-16(20)2)26(28(35)36)34(23)15-19-11-18-14-32-33-22(18)13-29(19,3)30/h5,7,9,11-12,14,31H,2,4,6,8,10,13,15H2,1,3H3,(H,32,33)(H,35,36)
InChIKeyNFAPEBKFRNRLKO-UHFFFAOYSA-N
XLogP5.33
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (CID 143912448) is 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is C=C1NC=CC=C1c1c(C(=O)O)n(CC2=Cc3cn[nH]c3CC2(C)F)c2cc(CCC)c3c(c12)OCC3.
What is the InChIKey of 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?
The InChIKey is NFAPEBKFRNRLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-4-6-17-12-23-25(27-21(17)8-10-37-27)24(20-7-5-9-31-16(20)2)26(28(35)36)34(23)15-19-11-18-14-32-33-22(18)13-29(19,3)30/h5,7,9,11-12,14,31H,2,4,6,8,10,13,15H2,1,3H3,(H,32,33)(H,35,36).
What are the key properties of 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?
6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid has a molecular weight of 500.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-6-methyl-1,7-dihydroindazol-5-yl)methyl]-8-(2-methylidene-1H-pyridin-3-yl)-4-propyl-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 143912448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).