N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide

C35H45N5O4S — CID 70199894

IUPACN-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide
SMILESCCCCCCCCc1cccc(N(c2ccc(CCNCC(O)c3cc(C)no3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)n1
InChIInChI=1S/C35H45N5O4S/c1-3-4-5-6-7-8-10-29-11-9-12-35(38-29)40(45(42,43)31-17-18-32-28(24-31)20-22-37-32)30-15-13-27(14-16-30)19-21-36-25-33(41)34-23-26(2)39-44-34/h9,11-18,23-24,33,36-37,41H,3-8,10,19-22,25H2,1-2H3
InChIKeyAUEAQJXRANUMMJ-UHFFFAOYSA-N
MW631.84 g/mol
LogP6.64
Rot. Bonds17

About N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide

N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide (PubChem CID 70199894) has the molecular formula C35H45N5O4S and a molecular weight of 631.84 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide
PubChem CID70199894
Molecular FormulaC35H45N5O4S
Molecular Weight631.84 g/mol
Exact Mass631.32
IUPAC NameN-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide
SMILESCCCCCCCCc1cccc(N(c2ccc(CCNCC(O)c3cc(C)no3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)n1
InChIInChI=1S/C35H45N5O4S/c1-3-4-5-6-7-8-10-29-11-9-12-35(38-29)40(45(42,43)31-17-18-32-28(24-31)20-22-37-32)30-15-13-27(14-16-30)19-21-36-25-33(41)34-23-26(2)39-44-34/h9,11-18,23-24,33,36-37,41H,3-8,10,19-22,25H2,1-2H3
InChIKeyAUEAQJXRANUMMJ-UHFFFAOYSA-N
XLogP6.64
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide (CID 70199894) is N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide is CCCCCCCCc1cccc(N(c2ccc(CCNCC(O)c3cc(C)no3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)n1.
What is the InChIKey of N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide?
The InChIKey is AUEAQJXRANUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4S/c1-3-4-5-6-7-8-10-29-11-9-12-35(38-29)40(45(42,43)31-17-18-32-28(24-31)20-22-37-32)30-15-13-27(14-16-30)19-21-36-25-33(41)34-23-26(2)39-44-34/h9,11-18,23-24,33,36-37,41H,3-8,10,19-22,25H2,1-2H3.
What are the key properties of N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide?
N-[4-[2-[[2-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide has a molecular weight of 631.84 g/mol, XLogP of 6.64, 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-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]ethyl]phenyl]-N-(6-octyl-2-pyridinyl)-2,3-dihydro-1H-indole-5-sulfonamide is sourced from PubChem (CID 70199894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).