N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide

C33H37N7O3S — CID 156583302

IUPACN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
InChIKeyRDWRDUFEWMSPGQ-UHFFFAOYSA-N
MW611.77 g/mol
LogP4.53
Rot. Bonds9

About N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide

N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide (PubChem CID 156583302) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide
PubChem CID156583302
Molecular FormulaC33H37N7O3S
Molecular Weight611.77 g/mol
Exact Mass611.27
IUPAC NameN-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIInChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
InChIKeyRDWRDUFEWMSPGQ-UHFFFAOYSA-N
XLogP4.53
TPSA122.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide (CID 156583302) is N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.
What is the InChIKey of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide?
The InChIKey is RDWRDUFEWMSPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3.
What are the key properties of N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide?
N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide has a molecular weight of 611.77 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxo-5-(piperidin-4-ylamino)-3-pyridinyl]indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 156583302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).