1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine

C41H46FN5O — CID 137087010

IUPAC1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine
SMILESCC1C=C(c2cc(F)cc(OCCN3CCCC3)c2)c2cc(-c3n[nH]c4ccc(-c5cccc(CNCC6CCCC6)c5)cc34)[nH]c2C1
InChIInChI=1S/C41H46FN5O/c1-27-17-35(32-20-33(42)23-34(21-32)48-16-15-47-13-4-5-14-47)36-24-40(44-39(36)18-27)41-37-22-31(11-12-38(37)45-46-41)30-10-6-9-29(19-30)26-43-25-28-7-2-3-8-28/h6,9-12,17,19-24,27-28,43-44H,2-5,7-8,13-16,18,25-26H2,1H3,(H,45,46)
InChIKeyFLCSWRZMTAXWGB-UHFFFAOYSA-N
MW643.85 g/mol
LogP8.74
Rot. Bonds11

About 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine

1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine (PubChem CID 137087010) has the molecular formula C41H46FN5O and a molecular weight of 643.85 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine
PubChem CID137087010
Molecular FormulaC41H46FN5O
Molecular Weight643.85 g/mol
Exact Mass643.37
IUPAC Name1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine
SMILESCC1C=C(c2cc(F)cc(OCCN3CCCC3)c2)c2cc(-c3n[nH]c4ccc(-c5cccc(CNCC6CCCC6)c5)cc34)[nH]c2C1
InChIInChI=1S/C41H46FN5O/c1-27-17-35(32-20-33(42)23-34(21-32)48-16-15-47-13-4-5-14-47)36-24-40(44-39(36)18-27)41-37-22-31(11-12-38(37)45-46-41)30-10-6-9-29(19-30)26-43-25-28-7-2-3-8-28/h6,9-12,17,19-24,27-28,43-44H,2-5,7-8,13-16,18,25-26H2,1H3,(H,45,46)
InChIKeyFLCSWRZMTAXWGB-UHFFFAOYSA-N
XLogP8.74
TPSA68.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine?
The IUPAC name of 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine (CID 137087010) is 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine?
The canonical SMILES for 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine is CC1C=C(c2cc(F)cc(OCCN3CCCC3)c2)c2cc(-c3n[nH]c4ccc(-c5cccc(CNCC6CCCC6)c5)cc34)[nH]c2C1.
What is the InChIKey of 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine?
The InChIKey is FLCSWRZMTAXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN5O/c1-27-17-35(32-20-33(42)23-34(21-32)48-16-15-47-13-4-5-14-47)36-24-40(44-39(36)18-27)41-37-22-31(11-12-38(37)45-46-41)30-10-6-9-29(19-30)26-43-25-28-7-2-3-8-28/h6,9-12,17,19-24,27-28,43-44H,2-5,7-8,13-16,18,25-26H2,1H3,(H,45,46).
What are the key properties of 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine?
1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine has a molecular weight of 643.85 g/mol, XLogP of 8.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-6,7-dihydro-1H-indol-2-yl]-1H-indazol-5-yl]phenyl]methyl]methanamine is sourced from PubChem (CID 137087010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).