6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine

C30H40N4O2S — CID 148852990

IUPAC6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine
SMILESCCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C30H40N4O2S/c1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36/h11-14,20-23,31H,6,9-10,15-19H2,1-5H3
InChIKeyOXUZHEPPGPUMTR-UHFFFAOYSA-N
MW520.74 g/mol
LogP5.42
Rot. Bonds7

About 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine

6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine (PubChem CID 148852990) has the molecular formula C30H40N4O2S and a molecular weight of 520.74 g/mol. Its IUPAC name is 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine
PubChem CID148852990
Molecular FormulaC30H40N4O2S
Molecular Weight520.74 g/mol
Exact Mass520.29
IUPAC Name6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine
SMILESCCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C30H40N4O2S/c1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36/h11-14,20-23,31H,6,9-10,15-19H2,1-5H3
InChIKeyOXUZHEPPGPUMTR-UHFFFAOYSA-N
XLogP5.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Naratriptan
CID 4440
Naratriptan Hydrochloride
CID 60875
1-(Benzenesulfonyl)-5-(piperazin-1-yl-methyl)-1H-indole
CID 25024930
1-(4-Isopropyl benzenesulfonyl)-5-(piperazin-1-yl-methyl)-1H-indole
CID 25025118
N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide
CID 54575716
2,8-Dimethyl-5-(2-pyrazine-2-ylethyl)-gamma-carboline
CID 54583938
Ethanesulfonic acid [5-(3-cyano-1-methyl-1h-indol-2-yl)-pyridin-3-yl]-amide
CID 59534652
US10660877, Example 776
CID 134329690
N-methyl-1-[3-[3-[4-[[(1R)-1-phenylethyl]amino]piperidin-1-yl]propyl]-1H-indol-5-yl]methanesulfonamide
CID 10671996
3-(4-piperazin-1-ylphenyl)-5-pyrazin-2-yl-1H-indole
CID 57402546
N-((1-octyl-5-m-tolyl-1H-indol-3-yl)methyl)methanesulfonamide
CID 49780329
(Z)-5-(1-(4-amino-2-fluorobut-2-en-1-yl)-5-cyclopropyl-2-methyl-1H-indol-3-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 130302778

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The IUPAC name of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine (CID 148852990) is 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine.
What is the SMILES notation for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The canonical SMILES for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine is CCn1c(C#CCNc2ccc(C(C)(C)C)nc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine?
The InChIKey is OXUZHEPPGPUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2S/c1-6-34-27(8-7-17-31-26-12-14-29(32-22-26)30(2,3)4)21-25-20-24(11-13-28(25)34)10-9-23-15-18-33(19-16-23)37(5,35)36/h11-14,20-23,31H,6,9-10,15-19H2,1-5H3.
What are the key properties of 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine?
6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine has a molecular weight of 520.74 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine is sourced from PubChem (CID 148852990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).