N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide

C27H31ClN2O4S — CID 123345775

IUPACN-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide
SMILESCCCCc1ccc(OCCCc2c(C(O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)c2ccccc12
InChIInChI=1S/C27H31ClN2O4S/c1-3-4-9-18-15-16-24(20-11-6-5-10-19(18)20)34-17-8-12-21-25-22(28)13-7-14-23(25)29-26(21)27(31)30-35(2,32)33/h5-7,10-11,13-16,27,29-31H,3-4,8-9,12,17H2,1-2H3
InChIKeyIWYYQRZIUNHASW-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.87
Rot. Bonds11

About N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide

N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide (PubChem CID 123345775) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide
PubChem CID123345775
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC NameN-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide
SMILESCCCCc1ccc(OCCCc2c(C(O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)c2ccccc12
InChIInChI=1S/C27H31ClN2O4S/c1-3-4-9-18-15-16-24(20-11-6-5-10-19(18)20)34-17-8-12-21-25-22(28)13-7-14-23(25)29-26(21)27(31)30-35(2,32)33/h5-7,10-11,13-16,27,29-31H,3-4,8-9,12,17H2,1-2H3
InChIKeyIWYYQRZIUNHASW-UHFFFAOYSA-N
XLogP5.87
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[hydroxy-[3-(3-naphthalen-2-yloxypropyl)-1H-indol-2-yl]methyl]methanesulfonamide
CID 155322271
N-[hydroxy-[3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1H-indol-2-yl]methyl]methanesulfonamide
CID 155322274
N,N'-bis[(4-propoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531924
N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide
CID 123201233
4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
CID 90085641
1,4-didodecoxynaphthalene
CID 21304164
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
CID 123256933
1,4-dibutoxynaphthalene
CID 22016411
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805
2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 154322233
(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate
CID 7574368

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide?
The IUPAC name of N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide (CID 123345775) is N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide?
The canonical SMILES for N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide is CCCCc1ccc(OCCCc2c(C(O)NS(C)(=O)=O)[nH]c3cccc(Cl)c23)c2ccccc12.
What is the InChIKey of N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide?
The InChIKey is IWYYQRZIUNHASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-3-4-9-18-15-16-24(20-11-6-5-10-19(18)20)34-17-8-12-21-25-22(28)13-7-14-23(25)29-26(21)27(31)30-35(2,32)33/h5-7,10-11,13-16,27,29-31H,3-4,8-9,12,17H2,1-2H3.
What are the key properties of N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide?
N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide has a molecular weight of 515.08 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide is sourced from PubChem (CID 123345775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).