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

C35H42N4O3S — CID 100970828

IUPAC1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)c1
InChIInChI=1S/C35H42N4O3S/c1-2-3-4-5-8-28-9-6-11-32(23-28)39-22-19-29-24-33(16-17-34(29)39)43(41,42)38-31-14-12-27(13-15-31)18-21-37-26-35(40)30-10-7-20-36-25-30/h6-7,9-17,20,23-25,35,37-38,40H,2-5,8,18-19,21-22,26H2,1H3/t35-/m0/s1
InChIKeyIKJCZZNWKHFEHM-DHUJRADRSA-N
MW598.81 g/mol
LogP6.57
Rot. Bonds15

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

1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 100970828) has the molecular formula C35H42N4O3S and a molecular weight of 598.81 g/mol. Its IUPAC name is 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID100970828
Molecular FormulaC35H42N4O3S
Molecular Weight598.81 g/mol
Exact Mass598.30
IUPAC Name1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)c1
InChIInChI=1S/C35H42N4O3S/c1-2-3-4-5-8-28-9-6-11-32(23-28)39-22-19-29-24-33(16-17-34(29)39)43(41,42)38-31-14-12-27(13-15-31)18-21-37-26-35(40)30-10-7-20-36-25-30/h6-7,9-17,20,23-25,35,37-38,40H,2-5,8,18-19,21-22,26H2,1H3/t35-/m0/s1
InChIKeyIKJCZZNWKHFEHM-DHUJRADRSA-N
XLogP6.57
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 19420557
5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
CID 100970817
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
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420594
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide
CID 19420529
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
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
N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
CID 174376522

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide (CID 100970828) is 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide is CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)ccc32)c1.
What is the InChIKey of 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is IKJCZZNWKHFEHM-DHUJRADRSA-N. The full InChI is InChI=1S/C35H42N4O3S/c1-2-3-4-5-8-28-9-6-11-32(23-28)39-22-19-29-24-33(16-17-34(29)39)43(41,42)38-31-14-12-27(13-15-31)18-21-37-26-35(40)30-10-7-20-36-25-30/h6-7,9-17,20,23-25,35,37-38,40H,2-5,8,18-19,21-22,26H2,1H3/t35-/m0/s1.
What are the key properties of 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide?
1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 598.81 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 100970828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).