3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine

C27H33FN4O3S — CID 175831227

IUPAC3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine
SMILESCCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)c([C@@H]2CCNC[C@@H]2F)c2c(N)cccc21
InChIInChI=1S/C27H33FN4O3S/c1-4-15-32-23(9-6-13-31-22-11-10-18(36(3,33)34)16-25(22)35-2)26(19-12-14-30-17-20(19)28)27-21(29)7-5-8-24(27)32/h5,7-8,10-11,16,19-20,30-31H,4,12-15,17,29H2,1-3H3/t19-,20+/m1/s1
InChIKeyWNKRJOVNAJHNKF-UXHICEINSA-N
MW512.65 g/mol
LogP3.92
Rot. Bonds7

About 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine

3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine (PubChem CID 175831227) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine.

Molecular Properties

Compound Name3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine
PubChem CID175831227
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC Name3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine
SMILESCCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)c([C@@H]2CCNC[C@@H]2F)c2c(N)cccc21
InChIInChI=1S/C27H33FN4O3S/c1-4-15-32-23(9-6-13-31-22-11-10-18(36(3,33)34)16-25(22)35-2)26(19-12-14-30-17-20(19)28)27-21(29)7-5-8-24(27)32/h5,7-8,10-11,16,19-20,30-31H,4,12-15,17,29H2,1-3H3/t19-,20+/m1/s1
InChIKeyWNKRJOVNAJHNKF-UXHICEINSA-N
XLogP3.92
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine?
The IUPAC name of 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine (CID 175831227) is 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine.
What is the SMILES notation for 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine?
The canonical SMILES for 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine is CCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)c([C@@H]2CCNC[C@@H]2F)c2c(N)cccc21.
What is the InChIKey of 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine?
The InChIKey is WNKRJOVNAJHNKF-UXHICEINSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-4-15-32-23(9-6-13-31-22-11-10-18(36(3,33)34)16-25(22)35-2)26(19-12-14-30-17-20(19)28)27-21(29)7-5-8-24(27)32/h5,7-8,10-11,16,19-20,30-31H,4,12-15,17,29H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine?
3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine has a molecular weight of 512.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-propylindol-4-amine is sourced from PubChem (CID 175831227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).