N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide

C34H43N5O4S — CID 67691412

IUPACN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
SMILESCCCCCCCCc1cnc(N(c2ccc(CCNCC(O)c3cccnc3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)o1
InChIInChI=1S/C34H43N5O4S/c1-2-3-4-5-6-7-10-30-24-38-34(43-30)39(44(41,42)31-15-16-32-27(22-31)18-21-37-32)29-13-11-26(12-14-29)17-20-36-25-33(40)28-9-8-19-35-23-28/h8-9,11-16,19,22-24,33,36-37,40H,2-7,10,17-18,20-21,25H2,1H3
InChIKeyOZJZNXMSZFNAAB-UHFFFAOYSA-N
MW617.82 g/mol
LogP6.33
Rot. Bonds17

About N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide (PubChem CID 67691412) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
PubChem CID67691412
Molecular FormulaC34H43N5O4S
Molecular Weight617.82 g/mol
Exact Mass617.30
IUPAC NameN-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
SMILESCCCCCCCCc1cnc(N(c2ccc(CCNCC(O)c3cccnc3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)o1
InChIInChI=1S/C34H43N5O4S/c1-2-3-4-5-6-7-10-30-24-38-34(43-30)39(44(41,42)31-15-16-32-27(22-31)18-21-37-32)29-13-11-26(12-14-29)17-20-36-25-33(40)28-9-8-19-35-23-28/h8-9,11-16,19,22-24,33,36-37,40H,2-7,10,17-18,20-21,25H2,1H3
InChIKeyOZJZNXMSZFNAAB-UHFFFAOYSA-N
XLogP6.33
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 56.33
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]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?
The IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide (CID 67691412) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide.
What is the SMILES notation for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?
The canonical SMILES for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide is CCCCCCCCc1cnc(N(c2ccc(CCNCC(O)c3cccnc3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)o1.
What is the InChIKey of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?
The InChIKey is OZJZNXMSZFNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-2-3-4-5-6-7-10-30-24-38-34(43-30)39(44(41,42)31-15-16-32-27(22-31)18-21-37-32)29-13-11-26(12-14-29)17-20-36-25-33(40)28-9-8-19-35-23-28/h8-9,11-16,19,22-24,33,36-37,40H,2-7,10,17-18,20-21,25H2,1H3.
What are the key properties of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide has a molecular weight of 617.82 g/mol, XLogP of 6.33, 17 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]-N-(5-octyl-1,3-oxazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide is sourced from PubChem (CID 67691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).