N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine

C33H31N5S — CID 137088551

IUPACN-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H31N5S/c1-21(14-22-6-3-2-4-7-22)35-26-15-25(18-34-19-26)23-10-11-31-29(16-23)33(38-37-31)32-17-28-27(24-12-13-39-20-24)8-5-9-30(28)36-32/h5,8-13,15-20,22,35-36H,1-4,6-7,14H2,(H,37,38)
InChIKeyPFFGQISEBYIGAH-UHFFFAOYSA-N
MW529.71 g/mol
LogP9.40
Rot. Bonds7

About N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine

N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137088551) has the molecular formula C33H31N5S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
PubChem CID137088551
Molecular FormulaC33H31N5S
Molecular Weight529.71 g/mol
Exact Mass529.23
IUPAC NameN-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H31N5S/c1-21(14-22-6-3-2-4-7-22)35-26-15-25(18-34-19-26)23-10-11-31-29(16-23)33(38-37-31)32-17-28-27(24-12-13-39-20-24)8-5-9-30(28)36-32/h5,8-13,15-20,22,35-36H,1-4,6-7,14H2,(H,37,38)
InChIKeyPFFGQISEBYIGAH-UHFFFAOYSA-N
XLogP9.40
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 137088551) is N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
The InChIKey is PFFGQISEBYIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5S/c1-21(14-22-6-3-2-4-7-22)35-26-15-25(18-34-19-26)23-10-11-31-29(16-23)33(38-37-31)32-17-28-27(24-12-13-39-20-24)8-5-9-30(28)36-32/h5,8-13,15-20,22,35-36H,1-4,6-7,14H2,(H,37,38).
What are the key properties of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine?
N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 529.71 g/mol, XLogP of 9.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137088551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).