N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide

C27H29N5O4S — CID 19420567

IUPACN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide
SMILESCc1coc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNCC(O)c5cccnc5)cc4)ccc32)n1
InChIInChI=1S/C27H29N5O4S/c1-19-18-36-27(30-19)32-14-11-21-15-24(8-9-25(21)32)37(34,35)31-23-6-4-20(5-7-23)10-13-29-17-26(33)22-3-2-12-28-16-22/h2-9,12,15-16,18,26,29,31,33H,10-11,13-14,17H2,1H3
InChIKeyRENGYMYLBJFLNU-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.74
Rot. Bonds10

About N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 19420567) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide
PubChem CID19420567
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide
SMILESCc1coc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNCC(O)c5cccnc5)cc4)ccc32)n1
InChIInChI=1S/C27H29N5O4S/c1-19-18-36-27(30-19)32-14-11-21-15-24(8-9-25(21)32)37(34,35)31-23-6-4-20(5-7-23)10-13-29-17-26(33)22-3-2-12-28-16-22/h2-9,12,15-16,18,26,29,31,33H,10-11,13-14,17H2,1H3
InChIKeyRENGYMYLBJFLNU-UHFFFAOYSA-N
XLogP3.74
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide (CID 19420567) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide is Cc1coc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNCC(O)c5cccnc5)cc4)ccc32)n1.
What is the InChIKey of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is RENGYMYLBJFLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-19-18-36-27(30-19)32-14-11-21-15-24(8-9-25(21)32)37(34,35)31-23-6-4-20(5-7-23)10-13-29-17-26(33)22-3-2-12-28-16-22/h2-9,12,15-16,18,26,29,31,33H,10-11,13-14,17H2,1H3.
What are the key properties of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide?
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 519.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(4-methyl-1,3-oxazol-2-yl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 19420567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).