N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide

C28H31N5O3S — CID 70825504

IUPACN-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C2C(C#N)c3ccc(Oc4ncccc4N)cc3N2CC2CC2)c(C)c1
InChIInChI=1S/C28H31N5O3S/c1-3-13-37(34,35)32-20-8-10-22(18(2)14-20)27-24(16-29)23-11-9-21(36-28-25(30)5-4-12-31-28)15-26(23)33(27)17-19-6-7-19/h4-5,8-12,14-15,19,24,27,32H,3,6-7,13,17,30H2,1-2H3
InChIKeyBGSNHQYUHVYRTE-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.49
Rot. Bonds9

About N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide

N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide (PubChem CID 70825504) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide
PubChem CID70825504
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C2C(C#N)c3ccc(Oc4ncccc4N)cc3N2CC2CC2)c(C)c1
InChIInChI=1S/C28H31N5O3S/c1-3-13-37(34,35)32-20-8-10-22(18(2)14-20)27-24(16-29)23-11-9-21(36-28-25(30)5-4-12-31-28)15-26(23)33(27)17-19-6-7-19/h4-5,8-12,14-15,19,24,27,32H,3,6-7,13,17,30H2,1-2H3
InChIKeyBGSNHQYUHVYRTE-UHFFFAOYSA-N
XLogP5.49
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide (CID 70825504) is N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C2C(C#N)c3ccc(Oc4ncccc4N)cc3N2CC2CC2)c(C)c1.
What is the InChIKey of N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide?
The InChIKey is BGSNHQYUHVYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-3-13-37(34,35)32-20-8-10-22(18(2)14-20)27-24(16-29)23-11-9-21(36-28-25(30)5-4-12-31-28)15-26(23)33(27)17-19-6-7-19/h4-5,8-12,14-15,19,24,27,32H,3,6-7,13,17,30H2,1-2H3.
What are the key properties of N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide?
N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide has a molecular weight of 517.66 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(3-amino-2-pyridinyl)oxy]-3-cyano-1-(cyclopropylmethyl)-2,3-dihydroindol-2-yl]-3-methylphenyl]propane-1-sulfonamide is sourced from PubChem (CID 70825504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).