N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

C33H31FN6O2 — CID 137115315

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H31FN6O2/c1-4-32(41)36-24-13-22(18-35-19-24)20-8-9-30-28(15-20)33(39-38-30)31-17-27-26(6-5-7-29(27)37-31)21-12-23(34)16-25(14-21)42-11-10-40(2)3/h5-9,12-19,37H,4,10-11H2,1-3H3,(H,36,41)(H,38,39)
InChIKeyGSQWOILUVHYFLR-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.87
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 137115315) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
PubChem CID137115315
Molecular FormulaC33H31FN6O2
Molecular Weight562.65 g/mol
Exact Mass562.25
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H31FN6O2/c1-4-32(41)36-24-13-22(18-35-19-24)20-8-9-30-28(15-20)33(39-38-30)31-17-27-26(6-5-7-29(27)37-31)21-12-23(34)16-25(14-21)42-11-10-40(2)3/h5-9,12-19,37H,4,10-11H2,1-3H3,(H,36,41)(H,38,39)
InChIKeyGSQWOILUVHYFLR-UHFFFAOYSA-N
XLogP6.87
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (CID 137115315) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide?
The InChIKey is GSQWOILUVHYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-4-32(41)36-24-13-22(18-35-19-24)20-8-9-30-28(15-20)33(39-38-30)31-17-27-26(6-5-7-29(27)37-31)21-12-23(34)16-25(14-21)42-11-10-40(2)3/h5-9,12-19,37H,4,10-11H2,1-3H3,(H,36,41)(H,38,39).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 562.65 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137115315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).