2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H29F3N4O3S — CID 130338155

IUPAC2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H29F3N4O3S/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3
InChIKeyLNQARBHNGPDPOJ-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.24
Rot. Bonds7

About 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338155) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130338155
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H29F3N4O3S/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3
InChIKeyLNQARBHNGPDPOJ-UHFFFAOYSA-N
XLogP4.24
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 130338074
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CID 52913220
CID 52913220
CID 52913222
CID 52913222
CID 58258773
CID 58258773
CID 67085507
CID 67085507
CID 89888370
CID 89888370
CID 155563816
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CID 130357840
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CID 156194493
CID 156194493

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338155) is 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is LNQARBHNGPDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3.
What are the key properties of 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 534.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).