N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

C30H36F3N5O3S — CID 23633958

IUPACN-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC(N)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H36F3N5O3S/c1-42(40,41)36-22-3-4-28-23(16-22)24(17-35-28)20-6-10-37(11-7-20)18-27(34)21-8-12-38(13-9-21)29(39)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,27,35-36H,6-13,18,34H2,1H3/b5-2+
InChIKeyAOCNIUOVKCUURP-GORDUTHDSA-N
MW603.71 g/mol
LogP4.42
Rot. Bonds8

About N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide

N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 23633958) has the molecular formula C30H36F3N5O3S and a molecular weight of 603.71 g/mol. Its IUPAC name is N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
PubChem CID23633958
Molecular FormulaC30H36F3N5O3S
Molecular Weight603.71 g/mol
Exact Mass603.25
IUPAC NameN-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC(N)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H36F3N5O3S/c1-42(40,41)36-22-3-4-28-23(16-22)24(17-35-28)20-6-10-37(11-7-20)18-27(34)21-8-12-38(13-9-21)29(39)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,27,35-36H,6-13,18,34H2,1H3/b5-2+
InChIKeyAOCNIUOVKCUURP-GORDUTHDSA-N
XLogP4.42
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide (CID 23633958) is N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CC(N)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1.
What is the InChIKey of N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is AOCNIUOVKCUURP-GORDUTHDSA-N. The full InChI is InChI=1S/C30H36F3N5O3S/c1-42(40,41)36-22-3-4-28-23(16-22)24(17-35-28)20-6-10-37(11-7-20)18-27(34)21-8-12-38(13-9-21)29(39)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,27,35-36H,6-13,18,34H2,1H3/b5-2+.
What are the key properties of N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide?
N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 603.71 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-amino-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 23633958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).